Experimental and quantum chemical studies on the molecular structure of 3,3,3-trifluoropropane-1-sulfonyl chloride: CF3CH2CH2SO2Cl

被引：1

作者：

Galvan, J. E. ^{[1
,2
]}

Defonsi Lestard, M. E. ^{[1
,2
]}

Tuttolomondo, M. E. ^{[1
,2
]}

Ben Altabef, A. ^{[1
,2
]}

机构：

[1] Univ Nacl Tucuman, Inst Quim Fis, Fac Bioquim Quim & Farm, San Lorenzo 456,T4000CAN, San Miguel De Tucuman, Argentina

[2] Consejo Nacl Invest Cient & Tecn, Inst Quim Noroeste Argentino, INQUINOA, San Miguel De Tucuman, Argentina

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1127卷

关键词：

3,3,3-Trifluoropropane-1sulfonyl chloride; Quantum chemical calculations; IR spectroscopy; Raman spectroscopy; GAS-PHASE STRUCTURE; GAUSSIAN-BASIS SETS; INTERNAL-ROTATION; VIBRATIONAL ANALYSIS; ELECTRONIC-STRUCTURE; ORGANIC-COMPOUNDS; CRYSTAL-STRUCTURE; ORBITAL METHODS; RAMAN-SPECTRA; TRIFLUOROMETHANESULFONATE;

D O I：

10.1016/j.molstruc.2016.07.115

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 experimental and theoretical study on the molecular and vibrational analysis of CF3CH2CH2SO2Cl, 3,3,3-trifluoropropane-1-sulfonyl chloride is presented. The IR and Raman spectra were recorded in liquid state and compared with the spectral data obtained by the DFT/B3LYP method usingthe6-311G(3df) basis set. The influence of hyperconjugation effects of the lone pairs (LP) chlorine atom on the vibrational behavior of the group SO2 was determined. The TD-DFT approach was applied to assign the electronic transitions observed in the UV-visible spectrum. (C) 2016 Elsevier g.V. All rights reserved.

引用

页码：377 / 385

页数：9

共 49 条

[1] Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models [J].