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Volumn 111, Issue 42, 2007, Pages 10490-10499

Intersystem crossing processes in nonplanar aromatic heterocyclic molecules

Author keywords

[No Author keywords available]

Indexed keywords

INTERSYSTEM CROSSING RATES; NONPLANAR AROMATIC HETEROCYCLIC MOLECULES; PHOTOPHYSICAL PROPERTIES; RADIATIVE FLUORESCENCE;

EID: 35748945446     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp075248q     Document Type: Article
Times cited : (271)

References (78)
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    • (b) Clar, E. Polycyclic Hydrocarbons; Academic Press: London, 1964; pp 277-280.
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    • Clar, E.1
  • 38
    • 35748930161 scopus 로고    scopus 로고
    • Material Details: Quinine Sulfate, Fluorescence; NIST Standard Reference Material SRM# 936a; available at www.nist.gov/srm.
    • Material Details: Quinine Sulfate, Fluorescence; NIST Standard Reference Material SRM# 936a; available at www.nist.gov/srm.
  • 47
    • 0037159393 scopus 로고    scopus 로고
    • for the current version, see
    • (c) Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433-7447; for the current version, see www.turbomole.de.
    • (2002) J. Chem. Phys , vol.117 , pp. 7433-7447
    • Furche, F.1    Ahlrichs, R.2
  • 49
    • 35748951526 scopus 로고
    • Semichem, Inc, Shawnee, KS
    • AMPAC 8; Semichem, Inc.: Shawnee, KS, 1992-2004.
    • (1992) AMPAC 8
  • 54
    • 35748945939 scopus 로고    scopus 로고
    • In our systems, the Si singlet state energies computed with INDO/CIS (Mataga-Nishimoto) compare well to experiment, but the Ti triplet energies are up to 1 eV below the experimental values
    • In our systems, the Si singlet state energies computed with INDO/CIS (Mataga-Nishimoto) compare well to experiment, but the Ti triplet energies are up to 1 eV below the experimental values.
  • 62
    • 35748952113 scopus 로고    scopus 로고
    • Crystal structure of 1-aza-H5. Private communication, 2005
    • Sironi, A. CNR CSSMTBO, Milan, Italy. Crystal structure of 1-aza-H5. Private communication, 2005.
    • Sironi, A.1    CSSMTBO, C.N.R.2    Milan, I.3
  • 70
    • 35748969801 scopus 로고    scopus 로고
    • The 10 highest occupied and 10 lowest unoccupied molecular orbitais were active in the MRDCI procedure for single and double excitations relative to the reference determinants. The SCF determinant, three singly excited determinants (HOMO → LUMO, HOMO - 1 → LUMO, HOMO → LUMO + 1), and the doubly excited determinant with both electrons promoted from the HOMO to the LUMO (HOMO, HOMO → LUMO, LUMO) were chosen as reference determinants.
    • (e) The 10 highest occupied and 10 lowest unoccupied molecular orbitais were active in the MRDCI procedure for single and double excitations relative to the reference determinants. The SCF determinant, three singly excited determinants (HOMO → LUMO, HOMO - 1 → LUMO, HOMO → LUMO + 1), and the doubly excited determinant with both electrons promoted from the HOMO to the LUMO (HOMO, HOMO → LUMO, LUMO) were chosen as reference determinants.
  • 78
    • 35748979626 scopus 로고    scopus 로고
    • Because no significant charge redistribution is observed upon relaxation from Si into Ti (corresponding state dipole moment changes less than 0.6 D), we expect a relaxation energy not larger than 0.2 eV).
    • Because no significant charge redistribution is observed upon relaxation from Si into Ti (corresponding state dipole moment changes less than 0.6 D), we expect a relaxation energy not larger than 0.2 eV).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.