메뉴 건너뛰기




Volumn 106, Issue 31, 2002, Pages 7222-7227

An ab initio MO study of the photochromic reaction of dithienylethenes

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; MOLECULES; PHOTOCHROMISM; POTENTIAL ENERGY; QUANTUM THEORY; REACTION KINETICS;

EID: 0037044036     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021060p     Document Type: Article
Times cited : (111)

References (34)
  • 2
  • 4
    • 33845279612 scopus 로고
    • See also Chapter 5 of ref 1
    • Nakamura, S; Irie, M. J. Org. Chem. 1988, 53, 6136. See also Chapter 5 of ref 1.
    • (1988) J. Org. Chem. , vol.53 , pp. 6136
    • Nakamura, S.1    Irie, M.2
  • 20
    • 0011746554 scopus 로고    scopus 로고
    • note
    • The two lowest electronic excited states are the 1B and 2A states. The 1B state is dominated by the single excitation from the HOMO to the LUMO (π → π*) and presents a strong ionic character. The other low-lying excited state, 2A, is mainly covalent. The ground state 1A strongly interacts with the 2A and 3A excited states. CASSCF calculations suggest that the 2A state is the lower energy excited state. However, it has been previously shown for other aromatic molecules such as hexatriene (ref 23) or benzene (ref 24) that dynamic correlation effects can significantly decrease the energies of the ionic excited states, which may cause them to be incorrectly described at the CASSCF level.
  • 29
    • 0001646485 scopus 로고    scopus 로고
    • It should be noticed that the hyperconjugation effect in the excited state is not included in the current calculations by this assumption, although the importance is indicated by the references: (a) Borden, W.T. J. Chem. Soc., Chem. Commun. 1998, 1919.
    • (1998) J. Chem. Soc., Chem. Commun. , pp. 1919
    • Borden, W.T.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.