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ISSN : 1226-0517(Print)
ISSN : 2288-9604(Online)
Journal of Korean Society for Imaging Science and Technology Vol.26 No.3 pp.70-77
DOI : http://dx.doi.org/10.14226/KSIST.2020.26.03.2

The electron acceptor effect of end group on charge transfer excitation energy calculations using long-range corrected density functional theory

Han-Seok Bae,Jong-Won Song*
Department of Chemistry Education Daegu University, 201, Daegudae-ro, Gyeongsan-si, Gyeongsangbuk-do, 38453, Korea
* Corresponding author E-mail : sjoshua@daegu.ac.kr

Abstract

The charge transfer (CT) excitation energy calculations of H2N-(CH=CH)3-X and the H2N-H.....H-X structures with the various electron acceptors (-X) were performed with comparing the accuracy of various calculation methods, such as B3LYP, long-range corrected (LC)-BLYP, and EOM-CCSD. Both intra-molecular and inter-molecular systems showed a tendency for CT excitation energy to decrease as the electronic accepting property increases, and LC-BLYP showed the best accuracy in both inter- and intra-molecular CT excitation energy. In this study, it was confirmed that unexpectedly larger range separation parameter(μ) values of LC-BLYP showed better results of CT excitation energy.

장거리 보정 범함수 이론을 적용하여 계산한 전하 이동 들뜬 상태 에너지에 대한 말단 작용기 전자 받개의 효과

배한석,송종원*
대구대학교 화학교육과

초록

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