Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds

Shuping Huang; Qisheng Zhang; Yoshihito Shiota; Tetsuya Nakagawa; Kazuhiro Kuwabara; Kazunari Yoshizawa; Chihaya Adachi

doi:10.1021/ct400415r

Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds

J Chem Theory Comput. 2013 Sep 10;9(9):3872-7. doi: 10.1021/ct400415r. Epub 2013 Aug 9.

Authors

Shuping Huang¹, Qisheng Zhang¹, Yoshihito Shiota¹, Tetsuya Nakagawa¹, Kazuhiro Kuwabara¹, Kazunari Yoshizawa¹, Chihaya Adachi¹

Affiliation

¹ 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.

PMID: 26592382
DOI: 10.1021/ct400415r

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.