HeI photoelectron spectroscopic study on the electronic structure of the derivatives of 1,2,5-thiadiazole

被引：4

作者：

Cao, XY ^{[1
]}

Wu, W ^{[1
]}

Wang, D ^{[1
]}

Ge, MF ^{[1
]}

Wang, DX ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2000年 / 16卷 / 06期

关键词：

HeI photoelectron spectra(UPS); derivatives 1,2,5-thiadiazole; ab initio;

D O I：

10.3866/PKU.WHXB20000603

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：

The HeI photoelectron spectra (UPS) of S-chloro-1, 2, 5-thiadiazole (A)and 3, 4-dichloro-1, 2, 5-thiadiazole (B) are reported for the first time. The assignment of the UPS bands for the compounds studied has been made by the band-shapes, the relative intensity of the bands and the experimetal ionization energies as well as ab initio Gaussian 94 STO-6G calculations on the molecules studied. The lower ionization energy of B compound compared with that of A might be due to the "crowding effect" of two chlorine atoms in the B molecule. The total energy (E-tot = - 1501.1 a. u.) for B compound is lower than that (E-tot = - 1042.2 a. u.) of A compound. This means also that B has higher thermal pyrolysis energy which is consistence with the result of the interstellar species produced by pyrolysis of A and B.

引用

页码：491 / 495

页数：5

共 18 条

[1]

CAO X, UNPUB CHEM PHYS LETT

[2] Generation of new nitrile N-sulfides (NCCNS, R(2)NCNS, H3CSCNS, and ClCNS) as ions and neutrals in the gas phase: Tandem mass spectrometry, flash vacuum pyrolysis, and ab initio MO study [J].