{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,4,23]],"date-time":"2023-04-23T05:02:08Z","timestamp":1682226128772},"reference-count":67,"publisher":"American Chemical Society (ACS)","issue":"47","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2013,11,27]]},"DOI":"10.1021\/jp408747d","type":"journal-article","created":{"date-parts":[[2013,11,4]],"date-time":"2013-11-04T20:29:11Z","timestamp":1383596951000},"page":"12363-12373","source":"Crossref","is-referenced-by-count":3,"title":["Computational Studies of the Electronic Absorption Spectrum of [(2,2\u2032;6\u2032,2\u2033-Terpyridine)\u2013Pt(II)\u2013OH] [7,7,8,8-Tetracyanoquinodimethane] Complex"],"prefix":"10.1021","volume":"117","author":[{"given":"Hassan","family":"Raba\u00e2","sequence":"first","affiliation":[{"name":"Department\rof Chemistry, Ibn Tofail University, P.O. Box 133, Kenitra 14000, Morocco"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stefan","family":"Taubert","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry, University of Helsinki, P.O. Box 55, A. I. Virtanens plats\r1, FIN-00014 Helsinki, Finland"},{"name":"Department\rof Chemistry, Aalto University, P.O. Box 16100, FIN-00076 Aalto, Finland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dage","family":"Sundholm","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry, University of Helsinki, P.O. Box 55, A. I. Virtanens plats\r1, FIN-00014 Helsinki, Finland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2013,11,15]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1016\/S0010-8545(02)00041-3","volume":"229","author":"McMillin D. R.","year":"2002","journal-title":"Coord. Chem. Rev."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1021\/ar50125a006","volume":"11","author":"Lippard S. J.","year":"1978","journal-title":"Acc. Chem. Res."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"4262","DOI":"10.1021\/ic990446k","volume":"38","author":"Lai S.-W.","year":"1999","journal-title":"Inorg. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"2548","DOI":"10.1021\/ic035066k","volume":"43","author":"Willison S. A.","year":"2004","journal-title":"Inorg. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1021\/ic00082a017","volume":"33","author":"Aldridge T. K.","year":"1994","journal-title":"Inorg. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"945","DOI":"10.1126\/science.286.5441.945","volume":"286","author":"Kagan C. R.","year":"1999","journal-title":"Science"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"486","DOI":"10.1002\/ejic.200400540","volume":"2005","author":"Alonso C.","year":"2005","journal-title":"Eur. J. Inorg. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"9689","DOI":"10.1021\/ja016279g","volume":"123","author":"Rawashdeh-Omary M. A.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"2770","DOI":"10.1021\/ic051518c","volume":"45","author":"Chen W.-H.","year":"2006","journal-title":"Inorg. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"4714","DOI":"10.1021\/ic0259585","volume":"42","author":"Smucker B. W.","year":"2003","journal-title":"Inorg. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"775","DOI":"10.1139\/v08-175","volume":"87","author":"Raba\u00e2 H.","year":"2009","journal-title":"Can. J. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1177","DOI":"10.1063\/1.1681130","volume":"60","author":"Klots C. E.","year":"1974","journal-title":"J. Chem. Phys."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"4325","DOI":"10.1063\/1.433743","volume":"66","author":"Compton R. N.","year":"1977","journal-title":"J. Chem. Phys."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1016\/j.cplett.2004.04.102","volume":"391","author":"Mili\u00e1n B.","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref15\/cit15","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":"ref16\/cit16","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":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae D.","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","volume":"97","author":"Sch\u00e4fer A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"12753","DOI":"10.1063\/1.1627293","volume":"119","author":"Weigend F.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme S.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1016\/0009-2614(95)00841-Q","volume":"243","author":"Christiansen O.","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1007\/s002140050269","volume":"97","author":"Weigend F.","year":"1997","journal-title":"Theor. Chem. Acc."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"5154","DOI":"10.1063\/1.1290013","volume":"113","author":"H\u00e4ttig C.","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"5021","DOI":"10.1063\/1.1597635","volume":"119","author":"K\u00f6hn A.","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/S0065-3276(05)50003-0","volume":"50","author":"H\u00e4ttig C.","year":"2005","journal-title":"Adv. Quantum Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1142\/9789812830586_0005","volume-title":"Recent Advances in Density Functional Methods, Part I","author":"Casida M. E.","year":"1995"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1007\/BFb0016643","volume-title":"Density Functional Theory II","volume":"181","author":"Gross E. K. U.","year":"1996"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"454","DOI":"10.1016\/0009-2614(96)00440-X","volume":"256","author":"Bauernschmitt R.","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"7433","DOI":"10.1063\/1.1508368","volume":"117","author":"Furche F.","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"12772","DOI":"10.1063\/1.1824903","volume":"121","author":"Furche F.","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"Yanai T.","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"4009","DOI":"10.1021\/cr0505627","volume":"105","author":"Dreuw A.","year":"2005","journal-title":"Chem. Rev."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"4498","DOI":"10.1039\/b901743g","volume":"11","author":"Wong B. M.","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"2401","DOI":"10.1021\/ct900240s","volume":"5","author":"Send R.","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"024301","DOI":"10.1063\/1.3158990","volume":"131","author":"Lehtonen O.","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"144314","DOI":"10.1063\/1.2354496","volume":"125","author":"Lehtonen O.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"8766","DOI":"10.1021\/jp073908l","volume":"111","author":"Send R.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"214114","DOI":"10.1063\/1.3596729","volume":"134","author":"Send R.","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"2473","DOI":"10.1021\/ct200215d","volume":"7","author":"Send R.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"2249","DOI":"10.1021\/jp205918m","volume":"116","author":"Kaila V. R. I.","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"2862","DOI":"10.1039\/b616137e","volume":"9","author":"Send R.","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"134110","DOI":"10.1063\/1.2889385","volume":"128","author":"Schreiber M.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"104103","DOI":"10.1063\/1.2973541","volume":"129","author":"Silva-Junior M. R.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1016\/S0022-328X(01)01079-8","volume":"625","author":"Gorelsky S. I.","year":"2001","journal-title":"J. Organomet. Chem."},{"key":"ref46\/cit46","unstructured":"AOMix: Program for Molecular Orbital Analysis,version 6.82; 2013; http:\/\/www.sg-chem.net\/."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","author":"Klamt A.","year":"1993","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/0009-2614(89)85118-8","volume":"162","author":"Ahlrichs R.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref49\/cit49","volume-title":"Gaussian 09","author":"Frisch M. J.","year":"2009","edition":"1"},{"key":"ref50\/cit50","unstructured":"Hodges, M. P. XMakemol: a program for visualizing atomic and molecular systems,version 5."},{"key":"ref51\/cit51","unstructured":"Williams, T.; Kelley, C.Gnuplot 4.5: an interactive plotting program; 2011; http:\/\/www.gnuplot.info\/."},{"key":"ref52\/cit52","unstructured":"VMD is developed with NIH support by the Theoretical and Computational Biophysics group at the Beckman Institute, University of Illinois at Urbana-Champaign, 1996."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(92)80007-Z","volume":"10","author":"Laaksonen L.","year":"1992","journal-title":"J. Mol. Graph."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1016\/S1093-3263(98)00003-5","volume":"15","author":"Bergman D. L.","year":"1997","journal-title":"J. Mol. Graph. Modelling"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F. H.","year":"2002","journal-title":"Acta Crystallogr. B"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"496","DOI":"10.1016\/0009-2614(72)80357-9","volume":"15","author":"Jonkman H. T.","year":"1972","journal-title":"Chem. Phys. Lett."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"3657","DOI":"10.1021\/j100242a018","volume":"87","author":"Zanon I.","year":"1983","journal-title":"J. Phys. Chem."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"6226","DOI":"10.1039\/c001438a","volume":"12","author":"Roberts G. M.","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref60\/cit60","first-page":"1158","volume":"49","author":"Gorishnyi M. P.","year":"2004","journal-title":"Ukr. J. Phys"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"4029","DOI":"10.1021\/ja00430a001","volume":"98","author":"Jeanmaire D. L.","year":"1976","journal-title":"J. Am. Chem. Soc."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"10225","DOI":"10.1021\/jp047289h","volume":"108","author":"Dierksen M.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1736","DOI":"10.1002\/qua.20941","volume":"106","author":"Makowski M.","year":"2006","journal-title":"Int. J. Quantum Chem."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning T. H.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/S0166-1280(00)00467-X","volume":"531","author":"Skurski P.","year":"2000","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"186","DOI":"10.1002\/chem.200800987","volume":"15","author":"Pyykk\u00f6 P.","year":"2009","journal-title":"Chem.\u2014Eur. J."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1016\/j.cplett.2008.12.034","volume":"468","author":"Li Z.-J.","year":"2009","journal-title":"Chem. Phys. Lett."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp408747d","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,14]],"date-time":"2023-04-14T11:20:47Z","timestamp":1681471247000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp408747d"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,11,15]]},"references-count":67,"journal-issue":{"issue":"47","published-print":{"date-parts":[[2013,11,27]]}},"alternative-id":["10.1021\/jp408747d"],"URL":"https:\/\/doi.org\/10.1021\/jp408747d","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,11,15]]}}}