{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T19:35:19Z","timestamp":1760297719286},"reference-count":54,"publisher":"American Chemical Society (ACS)","issue":"1","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2007,1,1]]},"DOI":"10.1021\/jp064473p","type":"journal-article","created":{"date-parts":[[2006,12,14]],"date-time":"2006-12-14T16:00:33Z","timestamp":1166112033000},"page":"150-158","source":"Crossref","is-referenced-by-count":15,"title":["Crystal and Molecular Structure of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one:\u2009 Theoretical and X-ray Studies"],"prefix":"10.1021","volume":"111","author":[{"given":"P. N.","family":"Sim\u00f5es","sequence":"first","affiliation":[{"name":"Departamento de Engenharia Qu\u00edmica, Universidade de Coimbra 3030\u2212290 Coimbra, Portugal, Departamento de F\u00edsica, Universidade de Coimbra 3004-516 Coimbra, Portugal, and CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, U.K."}]},{"given":"L. M.","family":"Pedroso","sequence":"additional","affiliation":[{"name":"Departamento de Engenharia Qu\u00edmica, Universidade de Coimbra 3030\u2212290 Coimbra, Portugal, Departamento de F\u00edsica, Universidade de Coimbra 3004-516 Coimbra, Portugal, and CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, U.K."}]},{"given":"A. M.","family":"Matos Beja","sequence":"additional","affiliation":[{"name":"Departamento de Engenharia Qu\u00edmica, Universidade de Coimbra 3030\u2212290 Coimbra, Portugal, Departamento de F\u00edsica, Universidade de Coimbra 3004-516 Coimbra, Portugal, and CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, U.K."}]},{"given":"M. Ramos","family":"Silva","sequence":"additional","affiliation":[{"name":"Departamento de Engenharia Qu\u00edmica, Universidade de Coimbra 3030\u2212290 Coimbra, Portugal, Departamento de F\u00edsica, Universidade de Coimbra 3004-516 Coimbra, Portugal, and CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, U.K."}]},{"given":"Elizabeth","family":"MacLean","sequence":"additional","affiliation":[{"name":"Departamento de Engenharia Qu\u00edmica, Universidade de Coimbra 3030\u2212290 Coimbra, Portugal, Departamento de F\u00edsica, Universidade de Coimbra 3004-516 Coimbra, Portugal, and CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, U.K."}]},{"given":"A. A.","family":"Portugal","sequence":"additional","affiliation":[{"name":"Departamento de Engenharia Qu\u00edmica, Universidade de Coimbra 3030\u2212290 Coimbra, Portugal, Departamento de F\u00edsica, Universidade de Coimbra 3004-516 Coimbra, Portugal, and CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, U.K."}]}],"member":"316","published-online":{"date-parts":[[2006,12,14]]},"reference":[{"key":"jp064473pb00001\/jp064473pb00001_1","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1146\/annurev.matsci.31.1.291","volume":"31","author":"Fried L.","year":"2001","journal-title":"Annu. Rev. Mater. Res."},{"key":"jp064473pb00002\/jp064473pb00002_1","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1070\/RC2003v072n03ABEH000803","volume":"72","author":"Shastin A.","year":"2003","journal-title":"Russ. Chem. Rev."},{"key":"jp064473pb00003\/jp064473pb00003_1","doi-asserted-by":"crossref","first-page":"3612","DOI":"10.1021\/cr030087h","volume":"105","author":"Raczy\u0144ska E.","year":"2005","journal-title":"Chem. Rev."},{"key":"jp064473pb00004\/jp064473pb00004_1","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1007\/s10870-005-3252-y","volume":"35","author":"Murmann R.","year":"2005","journal-title":"J. Chem. Crystallogr."},{"key":"jp064473pb00005\/jp064473pb00005_1","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/j.theochem.2004.04.066","volume":"681","author":"T\u00fcrker L.","year":"2004","journal-title":"THEOCHEM"},{"key":"jp064473pb00006\/jp064473pb00006_1","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1007\/s10947-005-0025-6","volume":"45","author":"Vasiliev A.","year":"2004","journal-title":"J. Struct. Chem."},{"key":"jp064473pb00007\/jp064473pb00007_1","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1107\/S1600536803001089","volume":"59","author":"Vasiliev A.","year":"2003","journal-title":"Acta Crystallogr., Sect. E"},{"key":"jp064473pb00008\/jp064473pb00008_1","doi-asserted-by":"crossref","first-page":"550","DOI":"10.1107\/S0108270103017098","volume":"59","author":"Vasiliev A.","year":"2003","journal-title":"Acta Crystallogr., Sect. C"},{"key":"jp064473pb00009\/jp064473pb00009_1","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1023\/A:1026003700547","volume":"31","author":"Astrat'yev A.","year":"2003","journal-title":"Russ. J. Org. Chem."},{"key":"jp064473pb00010\/jp064473pb00010_1","doi-asserted-by":"crossref","first-page":"326","DOI":"10.1023\/A:1025579614640","volume":"44","author":"Astakhov A. M.","year":"2003","journal-title":"J. Struct. Chem."},{"key":"jp064473pb00011\/jp064473pb00011_1","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1107\/S0108270101002827","volume":"57","author":"Vasiliev A.","year":"2001","journal-title":"Acta Crystallogr., Sect. C"},{"key":"jp064473pb00012\/jp064473pb00012_1","doi-asserted-by":"crossref","first-page":"676","DOI":"10.1023\/A:1009519703355","volume":"29","author":"Bracuti A.","year":"1999","journal-title":"J. Chem. Crystallogr."},{"key":"jp064473pb00013\/jp064473pb00013_1","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1021\/ja00313a046","volume":"106","author":"Rice S.","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"jp064473pb00014\/jp064473pb00014_1","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1016\/j.saa.2005.03.005","volume":"62","author":"Oszust J.","year":"2005","journal-title":"Spectrochim. Acta, Part A"},{"key":"jp064473pb00015\/jp064473pb00015_1","doi-asserted-by":"crossref","first-page":"721","DOI":"10.1002\/mrc.1224","volume":"41","author":"Laihia K.","year":"2003","journal-title":"Magn. Reson. Chem."},{"key":"jp064473pb00016\/jp064473pb00016_1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/S0022-2860(01)00757-8","volume":"605","author":"Kyziol J.","year":"2002","journal-title":"J. Mol. Struct."},{"key":"jp064473pb00017\/jp064473pb00017_1","doi-asserted-by":"crossref","first-page":"1242","DOI":"10.1139\/v02-142","volume":"80","author":"Szemik-Hojniak A.","year":"2002","journal-title":"Can. J. Chem."},{"key":"jp064473pb00018\/jp064473pb00018_1","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1016\/S0022-2860(01)00621-4","volume":"597","author":"Szemik-Hojniak A.","year":"2001","journal-title":"J. Mol. Struct."},{"key":"jp064473pb00019\/jp064473pb00019_1","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1016\/S0022-2860(99)00112-X","volume":"513","author":"Daszkiewicz Z.","year":"1999","journal-title":"J. Mol. Struct."},{"key":"jp064473pb00020\/jp064473pb00020_1","doi-asserted-by":"crossref","first-page":"17211","DOI":"10.1016\/S0040-4020(97)10142-9","volume":"53","author":"Gawinecki R.","year":"1997","journal-title":"Tetrahedron"},{"key":"jp064473pb00021\/jp064473pb00021_1","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1023\/B:JOCC.0000014700.03335.80","volume":"34","author":"Bracuti A.","year":"2004","journal-title":"J. Chem. Crystallogr."},{"key":"jp064473pb00022\/jp064473pb00022_1","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1023\/A:1023411100366","volume":"39","author":"Astakhov A.","year":"2003","journal-title":"Russ. J. Org. Chem."},{"key":"jp064473pb00023\/jp064473pb00023_1","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1002\/(SICI)1521-4087(199808)23:4<179::AID-PREP179>3.0.CO;2-N","volume":"23","author":"Cliff M.","year":"1998","journal-title":"Propellants, Explos., Pyrotech."},{"key":"jp064473pb00024\/jp064473pb00024_1","doi-asserted-by":"crossref","first-page":"843","DOI":"10.1007\/BF02253037","volume":"33","author":"Moskalenko G.","year":"1997","journal-title":"Chem. Heterocycl. Compd."},{"key":"jp064473pb00025\/jp064473pb00025_1","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1002\/poc.461","volume":"15","author":"Daszkiewicz Z.","year":"2002","journal-title":"J. Phys. Org. Chem."},{"key":"jp064473pb00026\/jp064473pb00026_1","doi-asserted-by":"crossref","first-page":"4443","DOI":"10.1021\/ja01153a121","volume":"73","author":"Atkinson E. R.","year":"1951","journal-title":"J. Am. Chem. Soc."},{"key":"jp064473pb00027\/jp064473pb00027_1","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1002\/1521-4087(200112)26:6<273::AID-PREP273>3.0.CO;2-0","volume":"26","author":"Sim\u00f5es P.","year":"2001","journal-title":"Propellants, Explos., Pyrotech."},{"key":"jp064473pb00028\/jp064473pb00028_1","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1002\/1521-4087(200112)26:6<278::AID-PREP278>3.0.CO;2-H","volume":"26","author":"Sim\u00f5es P.","year":"2001","journal-title":"Propellants, Explos., Pyrotech."},{"key":"jp064473pb00029\/jp064473pb00029_1","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/S0040-6031(97)00191-3","volume":"298","author":"Sim\u00f5es P.","year":"1997","journal-title":"Thermochim. Acta"},{"key":"jp064473pb00030\/jp064473pb00030_1","volume-title":"Gaussian","author":"Frisch M. J.","year":"1998"},{"key":"jp064473pb00031\/jp064473pb00031_1","volume-title":"Density-Functional Theory of Atoms and Molecules","author":"Parr R.","year":"1994"},{"key":"jp064473pb00032\/jp064473pb00032_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/00268979600100011","volume":"87","author":"Neumann R.","year":"1996","journal-title":"Mol. Phys."},{"key":"jp064473pb00033\/jp064473pb00033_1","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"M\u00f8ller C.","year":"1934","journal-title":"Phys. Rev."},{"key":"jp064473pb00034\/jp064473pb00034_1","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"jp064473pb00035\/jp064473pb00035_1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"jp064473pb00036\/jp064473pb00036_1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"jp064473pb00037\/jp064473pb00037_1","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1016\/0009-2614(72)80259-8","volume":"66","author":"Hariharan P.","year":"1972","journal-title":"Chem. Phys. Lett."},{"key":"jp064473pb00038\/jp064473pb00038_1","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","volume":"56","author":"Hehre W. J.","year":"1972","journal-title":"J. Chem. Phys."},{"key":"jp064473pb00039\/jp064473pb00039_1","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1002\/qua.560090204","volume":"9","author":"Binkley J.","year":"1975","journal-title":"Int. J. Quantum Chem."},{"key":"jp064473pb00040\/jp064473pb00040_1","doi-asserted-by":"crossref","first-page":"4244","DOI":"10.1063\/1.439657","volume":"72","author":"Krishnan R.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"jp064473pb00041\/jp064473pb00041_1","doi-asserted-by":"crossref","first-page":"3265","DOI":"10.1063\/1.447079","volume":"80","author":"Frisch M.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"jp064473pb00042\/jp064473pb00042_1","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning T., Jr.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"jp064473pb00043\/jp064473pb00043_1","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1002\/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0","volume":"17","author":"Peng C.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"jp064473pb00044\/jp064473pb00044_1","doi-asserted-by":"crossref","first-page":"3037","DOI":"10.1039\/a803864c","author":"Clegg W.","year":"1998","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"jp064473pb00045\/jp064473pb00045_1","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1107\/S090904959701008X","volume":"4","author":"Cernik R.","year":"1997","journal-title":"J. Synchrotron Radiat."},{"key":"jp064473pb00046\/jp064473pb00046_1","unstructured":"APEX2; Bruker Nonius:\u2009 Madison, Wisconsin, 1998."},{"key":"jp064473pb00047\/jp064473pb00047_1","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1107\/S0021889886089835","volume":"19","author":"Cosier J.","year":"1986","journal-title":"J. Appl. Crystallogr."},{"key":"jp064473pb00048\/jp064473pb00048_1","volume-title":"version 7.06a","author":"SAINT","year":"2004"},{"key":"jp064473pb00049\/jp064473pb00049_1","unstructured":"Sheldrick, G.SHELXS97 & SHELXL97; University of G\u00f6ttingen:\u2009 G\u00f6ttenhen, Germany, 1997."},{"key":"jp064473pb00050\/jp064473pb00050_1","doi-asserted-by":"crossref","first-page":"1555","DOI":"10.1002\/anie.199515551","volume":"34","author":"Bernstein J.","year":"1995","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"jp064473pb00051\/jp064473pb00051_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 T.","year":"2002","journal-title":"Angew. Chem., Int. Ed."},{"key":"jp064473pb00052\/jp064473pb00052_1","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1021\/j100785a001","volume":"68","author":"Bondi A.","year":"1964","journal-title":"J. Phys. Chem."},{"key":"jp064473pb00053\/jp064473pb00053_1","doi-asserted-by":"crossref","first-page":"7384","DOI":"10.1021\/jp953141+","volume":"100","author":"Rowland R.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"jp064473pb00054\/jp064473pb00054_1","doi-asserted-by":"crossref","first-page":"9925","DOI":"10.1021\/jp9824813","volume":"102","author":"Rozas I.","year":"1998","journal-title":"J. Phys. Chem. A"}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp064473p","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,8]],"date-time":"2021-10-08T18:06:47Z","timestamp":1633716407000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp064473p"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,12,14]]},"references-count":54,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2007,1,1]]}},"alternative-id":["10.1021\/jp064473p"],"URL":"https:\/\/doi.org\/10.1021\/jp064473p","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2006,12,14]]}}}