{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T15:53:36Z","timestamp":1765382016129,"version":"3.41.0"},"reference-count":141,"publisher":"Royal Society of Chemistry (RSC)","issue":"89","funder":[{"name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","award":["SFRH\/BPD\/89722\/2012","UID\/MULTI\/00612\/2013"],"award-info":[{"award-number":["SFRH\/BPD\/89722\/2012","UID\/MULTI\/00612\/2013"]}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["RSC Adv."],"abstract":"<p>This work shows that quality is better that quantity to estabilize the intercalation of methylated phen.<\/p>","DOI":"10.1039\/c6ra15495f","type":"journal-article","created":{"date-parts":[[2016,8,31]],"date-time":"2016-08-31T20:15:50Z","timestamp":1472674550000},"page":"85891-85902","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":24,"title":["A theoretical study of methylation and CH\/\u03c0 interactions in DNA intercalation: methylated 1,10-phenanthroline in adenine\u2013thymine base pairs"],"prefix":"10.1039","volume":"6","author":[{"given":"A.","family":"Gil","sequence":"first","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica"},{"name":"Faculdade de Ci\u00eancias"},{"name":"Universidade de Lisboa"},{"name":"1749-016 Lisboa"},{"name":"Portugal"}]},{"given":"V.","family":"Branchadell","sequence":"additional","affiliation":[{"name":"Departament de Qu\u00edmica"},{"name":"Universitat Aut\u00f2noma de Barcelona"},{"name":"Barcelona"},{"name":"Spain"}]},{"given":"M. J.","family":"Calhorda","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica"},{"name":"Faculdade de Ci\u00eancias"},{"name":"Universidade de Lisboa"},{"name":"1749-016 Lisboa"},{"name":"Portugal"}]}],"member":"292","published-online":{"date-parts":[[2016]]},"reference":[{"key":"C6RA15495F-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"48","DOI":"10.1002\/1521-3773(20020104)41:1<48::AID-ANIE48>3.0.CO;2-U","volume":"41","author":"Steiner","year":"2002","journal-title":"Angew. Chem., Int. Ed."},{"key":"C6RA15495F-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2105","DOI":"10.1016\/S0040-4039(01)83692-3","author":"Kodama","year":"1977","journal-title":"Tetrahedron Lett."},{"key":"C6RA15495F-(cit3)\/*[position()=1]","volume-title":"The CH\/\u03c0 Interaction Evidence, Nature and Consequences","author":"Nishio","year":"1998","unstructured":"M. Nishio , M.Hirota and Y.Umezawa, The CH\/\u03c0 Interaction Evidence, Nature and Consequences, Wiley-VCH, New York, 1998"},{"key":"C6RA15495F-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1039\/p29870001015","author":"Takagi","year":"1987","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"C6RA15495F-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1039\/FT9938900659","volume":"89","author":"Sakaki","year":"1993","journal-title":"J. Chem. Soc., Faraday Trans."},{"key":"C6RA15495F-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1039\/P29960000563","author":"Fan","year":"1996","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"C6RA15495F-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1643","DOI":"10.1039\/a800931g","author":"Philip","year":"1998","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"C6RA15495F-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3746","DOI":"10.1021\/ja993972j","volume":"122","author":"Tsuzuki","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit9)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1504","DOI":"10.1021\/jp012457g","volume":"106","author":"Sundararajan","year":"2002","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"509","DOI":"10.1016\/S0009-2614(03)01173-4","volume":"378","author":"Takahashi","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"C6RA15495F-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7101","DOI":"10.1016\/S0040-4020(01)89185-7","volume":"45","author":"Nishio","year":"1989","journal-title":"Tetrahedron"},{"key":"C6RA15495F-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3377","DOI":"10.1246\/bcsj.58.3377","volume":"58","author":"Nakamura","year":"1985","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"C6RA15495F-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"814","DOI":"10.1246\/bcsj.66.814","volume":"66","author":"Ehama","year":"1993","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"C6RA15495F-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2411","DOI":"10.1016\/S0040-4020(01)00095-3","volume":"57","author":"Arduini","year":"2001","journal-title":"Tetrahedron"},{"key":"C6RA15495F-(cit15)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1039\/b308996g","volume":"28","author":"Arena","year":"2004","journal-title":"New J. Chem."},{"key":"C6RA15495F-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1243","DOI":"10.1039\/a909450d","author":"Suezawa","year":"2000","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"C6RA15495F-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1339","DOI":"10.1039\/b000903m","author":"Kinbara","year":"2000","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"C6RA15495F-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2818","DOI":"10.1002\/1521-3773(20010803)40:15<2818::AID-ANIE2818>3.0.CO;2-Y","volume":"40","author":"Yamakawa","year":"2001","journal-title":"Angew. Chem., Int. Ed."},{"key":"C6RA15495F-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3425","DOI":"10.1021\/ol0002119","volume":"2","author":"Yamada","year":"2001","journal-title":"Org. Lett."},{"key":"C6RA15495F-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1207","DOI":"10.1246\/bcsj.71.1207","volume":"71","author":"Umezawa","year":"1998","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"C6RA15495F-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4397","DOI":"10.1021\/jp0605909","volume":"110","author":"Shibasaki","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit22)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1021\/jp065076h","volume":"111","author":"Shibasaki","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2836","DOI":"10.1039\/b717053j","volume":"10","author":"Fujii","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C6RA15495F-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2584","DOI":"10.1039\/b718656h","volume":"10","author":"Tsuzuki","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C6RA15495F-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/0009-2614(93)80058-W","volume":"211","author":"Stone","year":"1993","journal-title":"J. Chem. Phys. Lett."},{"key":"C6RA15495F-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8265","DOI":"10.1021\/jp9909309","volume":"103","author":"Tsuzuki","year":"1999","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11450","DOI":"10.1021\/ja001901a","volume":"122","author":"Tsuzuki","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3323","DOI":"10.1021\/ja0013531","volume":"123","author":"Tarakeshwar","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1718","DOI":"10.1039\/B208432E","volume":"26","author":"Ugozzoli","year":"2002","journal-title":"New J. Chem."},{"key":"C6RA15495F-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1021\/ja0105212","volume":"124","author":"Tsuzuki","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4423","DOI":"10.1021\/jp013723t","volume":"106","author":"Tsuzuki","year":"2002","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7690","DOI":"10.1021\/ja049434a","volume":"126","author":"Sinnokrot","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4530","DOI":"10.1021\/ja037454r","volume":"127","author":"Lee","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10163","DOI":"10.1021\/jp064206j","volume":"110","author":"Tsuzuki","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10583","DOI":"10.1021\/jp064297k","volume":"110","author":"Morita","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit36)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10280","DOI":"10.1021\/jp036204u","volume":"107","author":"Ramos","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2860","DOI":"10.1039\/b718550b","volume":"10","author":"Tsuzuki","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C6RA15495F-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"13873","DOI":"10.1039\/c1cp20404a","volume":"13","author":"Nishio","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C6RA15495F-(cit39)\/*[position()=1]","volume-title":"The Weak Hydrogen Bond in Structural Chemistry and Biology","author":"Desiraju","year":"1999","unstructured":"G. R. Desiraju , The Weak Hydrogen Bond in Structural Chemistry and Biology, Oxford University Press, New York, 1999"},{"key":"C6RA15495F-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1039\/a708099i","author":"Steiner","year":"1998","journal-title":"Chem. Commun."},{"key":"C6RA15495F-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1039\/b313104a","volume":"6","author":"Nishio","year":"2004","journal-title":"CrystEngComm"},{"key":"C6RA15495F-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10047","DOI":"10.1016\/S0040-4020(99)00539-6","volume":"55","author":"Umezawa","year":"1999","journal-title":"Tetrahedron"},{"key":"C6RA15495F-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8891","DOI":"10.1021\/ja0205333","volume":"124","author":"Matsumoto","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit44)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1021\/cg020070c","volume":"3","author":"Nagahama","year":"2003","journal-title":"Cryst. Growth Des."},{"key":"C6RA15495F-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1002\/tcr.20100","volume":"7","author":"Saigo","year":"2007","journal-title":"Chem. Rec."},{"key":"C6RA15495F-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2059","DOI":"10.1021\/cg0705658","volume":"7","author":"Clark","year":"2007","journal-title":"Cryst. Growth Des."},{"key":"C6RA15495F-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6923","DOI":"10.1016\/j.tet.2005.04.041","volume":"61","author":"Nishio","year":"2005","journal-title":"Tetrahedron"},{"key":"C6RA15495F-(cit48)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3423","DOI":"10.1002\/1521-3765(20020802)8:15<3423::AID-CHEM3423>3.0.CO;2-X","volume":"8","author":"Ujaque","year":"2002","journal-title":"Chem.\u2013Eur. J."},{"key":"C6RA15495F-(cit49)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7057","DOI":"10.1021\/jo0201225","volume":"67","author":"Ribas","year":"2002","journal-title":"J. Org. Chem."},{"key":"C6RA15495F-(cit50)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1002\/chem.200390084","volume":"9","author":"Takahashi","year":"2003","journal-title":"Chem.\u2013Eur. J."},{"key":"C6RA15495F-(cit51)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8964","DOI":"10.1021\/jp981501y","volume":"102","author":"Samanta","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit52)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1039\/B316280J","volume":"6","author":"Re","year":"2004","journal-title":"Chem. Commun."},{"key":"C6RA15495F-(cit53)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2275","DOI":"10.1016\/j.carres.2004.06.016","volume":"339","author":"Spiwok","year":"2004","journal-title":"Carbohydr. Res."},{"key":"C6RA15495F-(cit54)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10822","DOI":"10.1021\/jp062740l","volume":"110","author":"Ringer","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit55)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10307","DOI":"10.1021\/ja00052a030","volume":"114","author":"Kobayashi","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit56)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1271","DOI":"10.1021\/ja00109a011","volume":"117","author":"Amabilino","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit57)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1135","DOI":"10.1021\/ol034247n","volume":"5","author":"Frontera","year":"2003","journal-title":"Org. Lett."},{"key":"C6RA15495F-(cit58)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"768","DOI":"10.1039\/B316855G","author":"Sozzani","year":"2004","journal-title":"Chem. Commun."},{"key":"C6RA15495F-(cit59)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9287","DOI":"10.1021\/jp037945y","volume":"108","author":"Toth","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit60)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"14540","DOI":"10.1021\/ja052842+","volume":"127","author":"Yamamoto","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit61)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9600","DOI":"10.1021\/ja063228g","volume":"128","author":"Lakshmirarayanan","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit62)\/*[position()=1]","volume-title":"Comprehensive Inorganic Chemistry","author":"Calhorda","year":"2013","unstructured":"M. J. Calhorda and P. J.Costa, Weak Hydrogen Bonding, in Comprehensive Inorganic Chemistry, ed. J. Reedijk and K. Poeppelmeier, Elsevier, Amsterdam, 2nd edn, 2013, pp. 341\u2013357"},{"key":"C6RA15495F-(cit63)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"381","DOI":"10.1038\/310381a0","volume":"310","author":"Quiocho","year":"1984","journal-title":"Nature"},{"key":"C6RA15495F-(cit64)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"635","DOI":"10.1038\/327635a0","volume":"327","author":"Vyas","year":"1987","journal-title":"Nature"},{"key":"C6RA15495F-(cit65)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1016\/S0968-0004(01)01935-1","volume":"26","author":"Weiss","year":"2001","journal-title":"Trends Biochem. Sci."},{"key":"C6RA15495F-(cit66)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1006\/jmbi.1998.2459","volume":"286","author":"Jabs","year":"1999","journal-title":"J. Mol. Biol."},{"key":"C6RA15495F-(cit67)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1006\/jmbi.1999.3217","volume":"294","author":"Pal","year":"1999","journal-title":"J. Mol. Biol."},{"key":"C6RA15495F-(cit68)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10646","DOI":"10.1021\/ja062125v","volume":"128","author":"Harigai","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit69)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1021\/bi991402q","volume":"39","author":"Muraki","year":"2000","journal-title":"Biochemistry"},{"key":"C6RA15495F-(cit70)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"195","DOI":"10.2174\/0929866023408751","volume":"9","author":"Muraki","year":"2002","journal-title":"Protein Pept. Lett."},{"key":"C6RA15495F-(cit71)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1006\/jmbi.1995.0411","volume":"251","author":"Chakrabarti","year":"1995","journal-title":"J. Mol. Biol."},{"key":"C6RA15495F-(cit72)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1016\/S0968-0896(98)00002-9","volume":"6","author":"Umezawa","year":"1998","journal-title":"Bioorg. Med. Chem."},{"key":"C6RA15495F-(cit73)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2643","DOI":"10.1016\/S0968-0896(00)00197-8","volume":"8","author":"Umezawa","year":"2000","journal-title":"Bioorg. Med. Chem."},{"key":"C6RA15495F-(cit74)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2183","DOI":"10.1093\/nar\/30.10.2183","volume":"30","author":"Umezawa","year":"2002","journal-title":"Nucleic Acids Res."},{"key":"C6RA15495F-(cit75)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1021\/jp054986g","volume":"110","author":"Matta","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit76)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1016\/0009-2614(90)85244-7","volume":"171","author":"Gord","year":"1990","journal-title":"Chem. Phys. Lett."},{"key":"C6RA15495F-(cit77)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1155\/1994\/41604","volume":"13","author":"Gotch","year":"1994","journal-title":"Laser Chem."},{"key":"C6RA15495F-(cit78)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2652","DOI":"10.1021\/jp049946b","volume":"108","author":"Fujii","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"C6RA15495F-(cit79)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1171","DOI":"10.1016\/j.jinorgbio.2010.07.006","volume":"104","author":"Bandarra","year":"2010","journal-title":"J. Inorg. Biochem."},{"key":"C6RA15495F-(cit80)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1254","DOI":"10.1016\/j.jinorgbio.2009.07.010","volume":"103","author":"Ikotun","year":"2009","journal-title":"J. Inorg. Biochem."},{"key":"C6RA15495F-(cit81)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1259","DOI":"10.1016\/j.jinorgbio.2010.08.006","volume":"104","author":"Liang","year":"2010","journal-title":"J. Inorg. Biochem."},{"key":"C6RA15495F-(cit82)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2743","DOI":"10.1016\/j.ica.2010.03.016","volume":"363","author":"Prasad","year":"2010","journal-title":"Inorg. Chim. Acta"},{"key":"C6RA15495F-(cit83)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1007\/s10534-009-9271-y","volume":"23","author":"Seng","year":"2010","journal-title":"BioMetals"},{"key":"C6RA15495F-(cit84)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1113","DOI":"10.1021\/jm00146a026","volume":"28","author":"McFayden","year":"1985","journal-title":"J. Med. Chem."},{"key":"C6RA15495F-(cit85)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1039\/b316511f","author":"Brodie","year":"2004","journal-title":"Dalton Trans."},{"key":"C6RA15495F-(cit86)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4565","DOI":"10.1039\/b710949k","volume":"44","author":"Zeglis","year":"2007","journal-title":"Chem. Commun."},{"key":"C6RA15495F-(cit87)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"349","DOI":"10.1021\/ar100140e","volume":"44","author":"Liu","year":"2011","journal-title":"Acc. Chem. Res."},{"key":"C6RA15495F-(cit88)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1039\/B809873P","volume":"3","author":"Boer","year":"2009","journal-title":"Dalton Trans."},{"key":"C6RA15495F-(cit89)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/B978-0-12-411636-8.00001-8","volume":"92","author":"Mukherjee","year":"2013","journal-title":"Adv. Protein Chem. Struct. Biol."},{"key":"C6RA15495F-(cit90)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1966","DOI":"10.1002\/cmdc.201402203","volume":"9","author":"Vargiu","year":"2014","journal-title":"ChemMedChem"},{"key":"C6RA15495F-(cit91)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"12287","DOI":"10.1021\/ja0739436","volume":"129","author":"Cordier","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit92)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6446","DOI":"10.1039\/c3cp50501d","volume":"15","author":"Sasikala","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C6RA15495F-(cit93)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9747","DOI":"10.1021\/ja8001666","volume":"130","author":"Mukherjee","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit94)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2714","DOI":"10.1021\/ct5006104","volume":"11","author":"Gil","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"C6RA15495F-(cit95)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4696","DOI":"10.1093\/nar\/gkh788","volume":"32","author":"Trieb","year":"2004","journal-title":"Nucleic Acids Res."},{"key":"C6RA15495F-(cit96)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10881","DOI":"10.1021\/jp901210g","volume":"113","author":"Robertazzi","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit97)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2046","DOI":"10.1021\/ic201659v","volume":"51","author":"Vargiu","year":"2012","journal-title":"Inorg. Chem."},{"key":"C6RA15495F-(cit98)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"15539","DOI":"10.1039\/c2cp42185b","volume":"14","author":"Galindo-Murillo","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C6RA15495F-(cit99)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"815","DOI":"10.1021\/jp9926140","volume":"104","author":"Bondarev","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit100)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3366","DOI":"10.1021\/ja011490d","volume":"124","author":"\u0158eha","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"C6RA15495F-(cit101)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1002\/qua.10715","volume":"95","author":"Kumar","year":"2003","journal-title":"Int. J. Quantum Chem."},{"key":"C6RA15495F-(cit102)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.theochem.2006.12.049","volume":"808","author":"El-Gogary","year":"2007","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"C6RA15495F-(cit103)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1016\/j.theochem.2008.10.012","volume":"895","author":"El-Gogary","year":"2009","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"C6RA15495F-(cit104)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"152","DOI":"10.4236\/jbpc.2011.22019","volume":"2","author":"Hazarika","year":"2011","journal-title":"J. Biophys. Chem."},{"key":"C6RA15495F-(cit105)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11166","DOI":"10.1021\/jp905765c","volume":"113","author":"Li","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit106)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3231","DOI":"10.1021\/jm050017y","volume":"48","author":"Xiao","year":"2005","journal-title":"J. Med. Chem."},{"key":"C6RA15495F-(cit107)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9720","DOI":"10.1021\/jp056836b","volume":"110","author":"Langner","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit108)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1016\/j.cplett.2009.08.021","volume":"479","author":"Grant Hill","year":"2009","journal-title":"Chem. Phys. Lett."},{"key":"C6RA15495F-(cit109)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1016\/j.jinorgbio.2010.04.002","volume":"104","author":"Ambrosek","year":"2010","journal-title":"J. Inorg. Biochem."},{"key":"C6RA15495F-(cit110)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"12595","DOI":"10.1039\/c1cp20812h","volume":"13","author":"Biancardi","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C6RA15495F-(cit111)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"174107","DOI":"10.1063\/1.3656681","volume":"135","author":"Hohenstein","year":"2011","journal-title":"J. Chem. Phys."},{"key":"C6RA15495F-(cit112)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"423","DOI":"10.1016\/j.msec.2011.11.014","volume":"32","author":"Deepa","year":"2012","journal-title":"Mater. Sci. Eng., C"},{"key":"C6RA15495F-(cit113)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7999","DOI":"10.1021\/ic5008523","volume":"53","author":"Franco","year":"2014","journal-title":"Inorg. Chem."},{"key":"C6RA15495F-(cit114)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4907","DOI":"10.1021\/jp809737c","volume":"113","author":"Gil","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit115)\/*[position()=1]","volume-title":"Density Functional Theory of Atoms and Molecules","author":"Parr","year":"1989","unstructured":"R. G. Parr and W.Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989"},{"key":"C6RA15495F-(cit116)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1021\/ar700111a","volume":"41","author":"Zhao","year":"2008","journal-title":"Acc. Chem. Res."},{"key":"C6RA15495F-(cit117)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zaho","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"C6RA15495F-(cit118)\/*[position()=1]","volume-title":"Ab Initio Molecular Quantum Theory","author":"Hehre","year":"1986","unstructured":"W. J. Hehre , L.Radom, P. V. R.Schleyer and J. A.Pople, Ab Initio Molecular Quantum Theory, Wiley, New York, 1986"},{"key":"C6RA15495F-(cit119)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys","year":"1970","journal-title":"Mol. Phys."},{"key":"C6RA15495F-(cit120)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11024","DOI":"10.1063\/1.472902","volume":"105","author":"Simon","year":"1996","journal-title":"J. Chem. Phys."},{"key":"C6RA15495F-(cit122)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1063\/1.449486","volume":"73","author":"Reed","year":"1985","journal-title":"J. Chem. Phys."},{"key":"C6RA15495F-(cit123)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","author":"Reed","year":"1988","journal-title":"Chem. Rev."},{"key":"C6RA15495F-(cit125)\/*[position()=1]","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecules. A Quantum Theory","author":"Bader","year":"1990","unstructured":"R. F. W. Bader , Atoms in Molecules. A Quantum Theory, Clarendon, Oxford, UK, 1990"},{"key":"C6RA15495F-(cit126)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1489","DOI":"10.1002\/jcc.10085","volume":"23","author":"Friedrich Biegler-K\u00f6nig","year":"2002","journal-title":"J. Comput. Chem."},{"key":"C6RA15495F-(cit127)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1002\/jcc.1056","volume":"22","author":"te Velde","year":"2001","journal-title":"J. Comput. Chem."},{"key":"C6RA15495F-(cit128)\/*[position()=1]","first-page":"391","volume":"99","author":"Fonseca Guerra","year":"1998","journal-title":"Theor. Chem. Acc."},{"key":"C6RA15495F-(cit129)\/*[position()=1]","volume-title":"SCM, Theoretical Chemistry","author":"ADF","year":"2013","unstructured":"ADF , SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2013, http:\/\/www.scm.com"},{"key":"C6RA15495F-(cit130)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/qua.560100211","volume":"10","author":"Kitaura","year":"1975","journal-title":"Int. J. Quantum Chem."},{"key":"C6RA15495F-(cit131)\/*[position()=1]","first-page":"43","volume":"2","author":"von Hopffgarten","year":"2012","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"C6RA15495F-(cit132)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"C6RA15495F-(cit133)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/0009-2614(89)87234-3","volume":"157","author":"Miehlich","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"C6RA15495F-(cit134)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter"},{"key":"C6RA15495F-(cit135)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"C6RA15495F-(cit136)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1021\/cr00005a013","volume":"91","author":"Bader","year":"1991","journal-title":"Chem. Rev."},{"key":"C6RA15495F-(cit137)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1943","DOI":"10.1063\/1.446956","volume":"80","author":"Bader","year":"1984","journal-title":"J. Chem. Phys."},{"key":"C6RA15495F-(cit138)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9372","DOI":"10.1021\/jp0717847","volume":"111","author":"Gil","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit139)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10217","DOI":"10.1021\/jp103850h","volume":"114","author":"Acosta-Silva","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"C6RA15495F-(cit140)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"729","DOI":"10.1016\/j.cplett.2003.09.076","volume":"381","author":"Hill","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"C6RA15495F-(cit141)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1016\/j.mrfmmm.2007.03.006","volume":"623","author":"Snyder","year":"2007","journal-title":"Mutat. Res., Fundam. Mol. Mech. Mutagen."},{"key":"C6RA15495F-(cit142)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"88","DOI":"10.1016\/j.mrfmmm.2005.03.022","volume":"578","author":"Snyder","year":"2005","journal-title":"Mutat. Res., Fundam. Mol. Mech. Mutagen."},{"key":"C6RA15495F-(cit143)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1002\/em.20096","volume":"45","author":"Snyder","year":"2005","journal-title":"Environ. Mol. Mutagen."}],"container-title":["RSC Advances"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2016\/RA\/C6RA15495F","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,10]],"date-time":"2025-06-10T15:52:12Z","timestamp":1749570732000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=C6RA15495F"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016]]},"references-count":141,"journal-issue":{"issue":"89","published-print":{"date-parts":[[2016]]}},"URL":"https:\/\/doi.org\/10.1039\/c6ra15495f","relation":{},"ISSN":["2046-2069"],"issn-type":[{"type":"electronic","value":"2046-2069"}],"subject":[],"published":{"date-parts":[[2016]]},"assertion":[{"value":"This document is Similarity Check deposited","name":"similarity_check","explanation":{"URL":"https:\/\/www.crossref.org\/services\/similarity-check\/"},"group":{"name":"similarity_check","label":"SIMILARITY CHECK"}},{"value":"Supplementary Information","URL":"https:\/\/doi.org\/10.1039\/C6RA15495F","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"A. Gil (ResearcherID)","URL":"http:\/\/www.researcherid.com\/rid\/C-6383-2014","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"The Royal Society of Chemistry has an exclusive publication licence for this journal","name":"copyright_licence","group":{"name":"copyright_licensing","label":"COPYRIGHT AND LICENSING"}},{"value":"This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0)","URL":"http:\/\/creativecommons.org\/licenses\/by\/3.0\/","name":"copyright_licence","label":"OPEN ACCESS","group":{"name":"copyright_licensing","label":"COPYRIGHT AND LICENSING"}},{"value":"Single-blind","order":2,"name":"peer_review_method","group":{"name":"peer_review_method","label":"PEER REVIEW METHOD"}},{"value":"Received 14 June 2016; Accepted 27 August 2016; Accepted Manuscript published 31 August 2016; Version of Record published 9 September 2016","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}