Ground and ionic states of 1,2,5-thiadiazoles: An UV-photoelectron spectroscopic and theoretical study

被引：18

作者：

Pasinszki, Tibor ^{[1
]}

Krebsz, Melinda ^{[1
]}

Vass, Gabor ^{[1
]}

机构：

[1] Eotvos Lorand Univ, Dept Inorgan Chem, Inst Chem, H-1117 Budapest, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 966卷 / 1-3期

基金：

匈牙利科学研究基金会;

关键词：

1,2,5-Thiadiazoles; Photoelectron spectroscopy; UPS; Ionic states; Electronic structure; ELECTRONIC-STRUCTURE; ISOMERIC-THIADIAZOLES; AB-INITIO; DERIVATIVES; SPECTRA; MOLECULES; DENSITY; ATOMS;

D O I：

10.1016/j.molstruc.2009.12.013

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：

Electronic structures of 1,2,5-thiadiazoles (X(2)C(2)N(2)S, where X = H, F, Cl, CH(3), CN) have been investigated in the gas phase by He I and He II UV-photoelectron spectroscopy, as well as by calculations at the B3LYP and SAC-CI levels using aug-cc-pV(T+d)Z basis sets. The ground state geometry of the neutral molecules has been obtained from quantum-chemical calculations at the B3LYP level. Thiadiazoles are predicted to be planar, not considering methyl-group hydrogen atoms, with C(2v) symmetry. Equilibrium structures of the four lowest energy cationic states have been determined at the UB3LYP level, and calculations predicted that the sequence of ionic states is (2)B(1)(ground state) < (2)B(2) < (2)A(2) < (2)A(1). Photoelectron spectroscopy and theory applied to thiadiazoles has provided information on the valence occupied levels, on the ionisation energies, and on the fundamental vibrations of the cations. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：85 / 91

页数：7

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