Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds.
Identifieur interne : 000593 ( Main/Merge ); précédent : 000592; suivant : 000594Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds.
Auteurs : Shuping Huang [Japon] ; Qisheng Zhang [Japon] ; Yoshihito Shiota [Japon] ; Tetsuya Nakagawa [Japon] ; Kazuhiro Kuwabara [Japon] ; Kazunari Yoshizawa [Japon] ; Chihaya Adachi [Japon]Source :
- Journal of chemical theory and computation [ 1549-9618 ] ; 2013.
Abstract
Our work reveals a high dependence on charge-transfer (CT) amounts for the optimal Hartree-Fock percentage in the exchange-correlation functional of time-dependent density functional theory (TD-DFT) and the error of a vertical transition energy calculated by a given functional. Using these relations, the zero-zero transition energies of the first singlet and first triplet excited states of various CT compounds are accurately reproduced. (3)CT and locally excited triplet ((3)LE) states are well distinguished and calculated independently.
DOI: 10.1021/ct400415r
PubMed: 26592382
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Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author><author><name sortKey="Adachi, Chihaya" sort="Adachi, Chihaya" uniqKey="Adachi C" first="Chihaya" last="Adachi">Chihaya Adachi</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2013">2013</date><idno type="doi">10.1021/ct400415r</idno><idno type="RBID">pubmed:26592382</idno><idno type="pmid">26592382</idno><idno type="wicri:Area/PubMed/Corpus">000210</idno><idno type="wicri:Area/PubMed/Curation">000210</idno><idno type="wicri:Area/PubMed/Checkpoint">000229</idno><idno type="wicri:Area/Ncbi/Merge">000E47</idno><idno type="wicri:Area/Ncbi/Curation">000E47</idno><idno type="wicri:Area/Ncbi/Checkpoint">000E47</idno><idno type="wicri:doubleKey">1549-9618:2013:Huang S:computational:prediction:for</idno><idno type="wicri:Area/Main/Merge">000593</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds.</title><author><name sortKey="Huang, Shuping" sort="Huang, Shuping" uniqKey="Huang S" first="Shuping" last="Huang">Shuping Huang</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author><author><name sortKey="Zhang, Qisheng" sort="Zhang, Qisheng" uniqKey="Zhang Q" first="Qisheng" last="Zhang">Qisheng Zhang</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author><author><name sortKey="Shiota, Yoshihito" sort="Shiota, Yoshihito" uniqKey="Shiota Y" first="Yoshihito" last="Shiota">Yoshihito Shiota</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author><author><name sortKey="Nakagawa, Tetsuya" sort="Nakagawa, Tetsuya" uniqKey="Nakagawa T" first="Tetsuya" last="Nakagawa">Tetsuya Nakagawa</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author><author><name sortKey="Kuwabara, Kazuhiro" sort="Kuwabara, Kazuhiro" uniqKey="Kuwabara K" first="Kazuhiro" last="Kuwabara">Kazuhiro Kuwabara</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author><author><name sortKey="Yoshizawa, Kazunari" sort="Yoshizawa, Kazunari" uniqKey="Yoshizawa K" first="Kazunari" last="Yoshizawa">Kazunari Yoshizawa</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author><author><name sortKey="Adachi, Chihaya" sort="Adachi, Chihaya" uniqKey="Adachi C" first="Chihaya" last="Adachi">Chihaya Adachi</name><affiliation wicri:level="1"><nlm:affiliation>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.</nlm:affiliation><country xml:lang="fr">Japon</country><wicri:regionArea>Center for Organic Photonics and Electronics Research (OPERA) and ‡Institute for Materials Chemistry and Engineering, Kyushu University , 744 Motooka, Nishi-ku, Fukuoka 819-0395</wicri:regionArea><wicri:noRegion>Fukuoka 819-0395</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of chemical theory and computation</title><idno type="ISSN">1549-9618</idno><imprint><date when="2013" type="published">2013</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Our work reveals a high dependence on charge-transfer (CT) amounts for the optimal Hartree-Fock percentage in the exchange-correlation functional of time-dependent density functional theory (TD-DFT) and the error of a vertical transition energy calculated by a given functional. Using these relations, the zero-zero transition energies of the first singlet and first triplet excited states of various CT compounds are accurately reproduced. (3)CT and locally excited triplet ((3)LE) states are well distinguished and calculated independently.</div></front></TEI></record>Pour manipuler ce document sous Unix (Dilib)
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