{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,3,18]],"date-time":"2024-03-18T08:16:53Z","timestamp":1710749813306},"reference-count":35,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2014,2,7]],"date-time":"2014-02-07T00:00:00Z","timestamp":1391731200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2014,4,30]]},"abstract":"<jats:p>We carried out a series of zeroth\u2010order regular approximation (ZORA)\u2010density functional theory (DFT) and ZORA\u2010time\u2010dependent (TD)\u2010DFT calculations for molecular geometries, NMR chemical shifts, nucleus\u2010independent chemical shifts (NICS), and electronic transition energies of plumbacyclopentadienylidenes stabilized by several Lewis bases, (Ph)<jats:sub>2<\/jats:sub>(<jats:sup><jats:italic>t<\/jats:italic><\/jats:sup>BuMe<jats:sub>2<\/jats:sub>Si)<jats:sub>2<\/jats:sub>C<jats:sub>4<\/jats:sub>PbL<jats:sub>1<\/jats:sub>L<jats:sub>2<\/jats:sub> (L<jats:sub>1<\/jats:sub>, L<jats:sub>2<\/jats:sub> = tetrahydrofuran, Pyridine, <jats:italic>N<\/jats:italic>\u2010heterocyclic carbene), and their model molecules. We mainly discussed the Lewis\u2010base effect on the aromaticity of these complexes. The NICS was used to examine the aromaticity. The NICS values showed that the aromaticity of these complexes increases when the donation from the Lewis bases to Pb becomes large. This trend seems to be reasonable when the 4<jats:italic>n<\/jats:italic>\u2010Huckel rule is applied to the fractional \u03c0\u2010electron number. The calculated <jats:sup>13<\/jats:sup>C\u2010 and <jats:sup>207<\/jats:sup>Pb\u2010NMR chemical shifts and the calculated UV transition energies reasonably reproduced the experimental trends. We found a specific relationship between the <jats:sup>13<\/jats:sup>C\u2010NMR chemical shifts and the transition energies. As we expected, the relativistic effect was essential to reproduce a trend not only in the <jats:sup>207<\/jats:sup>Pb\u2010NMR chemical shifts and <jats:italic>J<\/jats:italic>[Pb\u2010C] but also in the <jats:sup>13<\/jats:sup>C\u2010NMR chemical shifts of carbons adjacent to the lead atom. \u00a9 2014 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.23556","type":"journal-article","created":{"date-parts":[[2014,2,7]],"date-time":"2014-02-07T09:33:50Z","timestamp":1391765630000},"page":"847-853","source":"Crossref","is-referenced-by-count":8,"title":["Quantum\u2010chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis bases"],"prefix":"10.1002","volume":"35","author":[{"given":"Toshiaki","family":"Kawamura","sequence":"first","affiliation":[{"name":"Department of Chemistry Graduate School of Science and Engineering Tokyo Metropolitan University Minami\u2010Osawa 1\u20101 Hachi\u2010Oji Tokyo 192\u20100397 Japan"},{"name":"JST, CREST 4\u20101\u20108 Honcho Kawaguchi Saitama 332\u20100012 Japan"}]},{"given":"Minori","family":"Abe","sequence":"additional","affiliation":[{"name":"Department of Chemistry Graduate School of Science and Engineering Tokyo Metropolitan University Minami\u2010Osawa 1\u20101 Hachi\u2010Oji Tokyo 192\u20100397 Japan"},{"name":"JST, CREST 4\u20101\u20108 Honcho Kawaguchi Saitama 332\u20100012 Japan"}]},{"given":"Masaichi","family":"Saito","sequence":"additional","affiliation":[{"name":"Department of Chemistry Graduate School of Science and Engineering Saitama University Shimo\u2010okubo, Sakura\u2010ku Saitama 338\u20108570 Japan"}]},{"given":"Masahiko","family":"Hada","sequence":"additional","affiliation":[{"name":"Department of Chemistry Graduate School of Science and Engineering Tokyo Metropolitan University Minami\u2010Osawa 1\u20101 Hachi\u2010Oji Tokyo 192\u20100397 Japan"},{"name":"JST, CREST 4\u20101\u20108 Honcho Kawaguchi Saitama 332\u20100012 Japan"}]}],"member":"311","published-online":{"date-parts":[[2014,2,7]]},"reference":[{"key":"e_1_2_5_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2011.10.020"},{"key":"e_1_2_5_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200501632"},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2004.08.004"},{"key":"e_1_2_5_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/0470857269.ch1"},{"key":"e_1_2_5_5_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1183648"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01339530"},{"key":"e_1_2_5_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja960582d"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201303672"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/om9503306"},{"key":"e_1_2_5_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/om960994v"},{"key":"e_1_2_5_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00329a001"},{"key":"e_1_2_5_12_1","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1007\/978-94-011-1652-7_13","volume-title":"In Nuclear Magnetic Shieldings and Molecular Structure","author":"Nakatsuji H.","year":"1993"},{"key":"e_1_2_5_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)01409-O"},{"key":"e_1_2_5_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(96)00906-2"},{"key":"e_1_2_5_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(96)00905-0"},{"key":"e_1_2_5_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(00)00375-4"},{"key":"e_1_2_5_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1528933"},{"key":"e_1_2_5_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3413529"},{"key":"e_1_2_5_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200800264"},{"key":"e_1_2_5_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(96)00988-8"},{"key":"e_1_2_5_21_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478813"},{"key":"e_1_2_5_22_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.466059"},{"key":"e_1_2_5_23_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.467943"},{"key":"e_1_2_5_24_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.472460"},{"key":"e_1_2_5_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U"},{"key":"e_1_2_5_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478680"},{"key":"e_1_2_5_27_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.481874"},{"key":"e_1_2_5_28_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1321310"},{"key":"e_1_2_5_29_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_5_30_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_5_31_1","doi-asserted-by":"publisher","DOI":"10.1139\/p80-159"},{"key":"e_1_2_5_32_1","volume-title":"ADF2012 SCM Theoretical Chemistry","author":"Baerends E. 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