Experimental and theoretical IR study of methyl thioglycolate, CH3OC(O)CH2SH, in different phases: Evidence of a dimer formation

被引：4

作者：

Bava, Yanina B. ^{[1
]}

Tamone, Luciana M. ^{[1
]}

Juncal, Luciana C. ^{[1
]}

Seng, Samantha ^{[2
]}

Tobon, Yeny A. ^{[2
]}

Sobanska, Sophie ^{[2
]}

Lorena Picone, A. ^{[1
]}

Romano, Rosana M. ^{[1
]}

机构：

[1] Univ Natl La Plata, Fac Ciencias Exactas, CEQUINOR, UNLP,CCT CONICET La Plata,Dept Quim, Blvd 120 N 1465, RA-1900 La Plata, Argentina

[2] Univ Lille 1 Sci & Technol, CNRS, UMR 8516, Lab Spectrochim Infrarouge & Raman, Bat C5, F-59655 Villeneuve Dascq, France

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1139卷

关键词：

Conformational analysis; Dimers; IR; MATRIX-ISOLATION; FORMIC-ACID; ACETIC-ACID; SPECTROSCOPY; INITIO; METHYLTHIOGLYCOLATE;

D O I：

10.1016/j.molstruc.2017.03.031

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 IR spectrum of methyl thioglycolate (MTG) was studied in three different phases, and interpreted with the aid of DFT calculations. The gas phase IR spectrum was explainable by the presence of the most stable conformer (syn-gauche-(-)gauche) only, while the IR spectrum of the liquid reveals strong intermolecular interactions, coincident with the formation of a dimeric form. The matrix-isolated spectra allow the identification of the second conformer (syn-gauche-gauche), in addition to the most stable form. The MTG dimer was also isolated by increasing the proportion of MTG in the matrix. The theoretical most stable structure of the dimer, which calculated IR spectrum agrees very well with the experimental one, is stabilized by a double interaction of the lone pair of the O atom of each of the C=O groups with the antibonding orbitals sigma* (S-H). (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：160 / 165

页数：6

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