THEORETICAL INVESTIGATION ON THE ACCEPTOR ROLE OF SIGMA-ASTERISK-MOS IN 3-MEMBERED AND 4-MEMBERED RING THIO COMPOUNDS AND THEIR OPEN-CHAIN ANALOGS - COMPARISON OF GROUND-STATE, LOWEST ENERGY TRIPLET-STATE AND ANION PROPERTIES

被引：10

作者：

DEZARNAUDDANDINE, C

SEVIN, A

机构：

[1] UNIV PARIS 06,CHIM PHYS MAT & RAYONNEMENT LAB,CNRS,URA 176,F-75131 PARIS 05,FRANCE

[2] UNIV PARIS 06,CHIM ORGAN THEOR LAB,CNRS,URA 506,F-75252 PARIS 05,FRANCE

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 339卷

关键词：

ANION; GROUND STATE; THIO COMPOUND; TRIPLET STATE;

D O I：

10.1016/0166-1280(94)04109-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio SCF-CI (6-31G**/MP2 and 6-31G**/MP4) computation of the singlet ground state, lowest energy triplet and anion states have been carried out for a series of divalent sulfur compounds. The aim of this study was to provide an insight into the acceptor capacity of sigma* MOs involved in the temporary states created in X-ray photoabsorption and electron transmission spectroscopies. A roughly parallel behavior is observed between triplet and anion species, either for vertical (GS geometry) or relaxed moieties. Qualitative correlations are presented between the calculated energies and molecular properties such as the C-S bond length or the energy of the first virtual sigma* MO.

引用

页码：133 / 142

页数：10

共 37 条

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