ELECTRONIC-STRUCTURE AND SPECTRA OF TETRATHIOTETRACENE AND RELATED MOLECULES

被引：9
作者：
KISS, AI
KERTESZ, M
CARSKY, P
WEDEL, H
机构：
[1] HUNGARIAN ACAD SCI, CENT RES INST CHEM, H-1525 BUDAPEST, HUNGARY
[2] TH DARMSTADT, LEHRSTUHL PHYS CHEM I, D-6100 DARMSTADT, GERMANY
[3] J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, CS-12138 PRAHA 2, CZECHOSLOVAKIA
来源：
TETRAHEDRON | 1979年 / 35卷 / 04期
关键词：
D O I：
10.1016/0040-4020(79)80148-9
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The electronic spectra of tetrathiotetracene (TTT) and of its mono- and dipositive ions have been calculated by the Pariser-Parr-Pople (PPP) method. Furthermore, the band polarizations of the first two bands of TTT have been measured. A reasonable band assignment is given using a new set of PPP parameters based on spectral data of a naphthalene derivative containing similar typical weak S-S bond. Other physical parameters as ionization potential, disproportionation energy, S-S bond length and net π-charges are discussed. © 1979.
引用
收藏
页码：515 / 518
页数：4
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