The molecular structure of propylene sulphide (methylthiirane) by gas-phase electron diffraction and theoretical calculations: A molecule used in MOCVD

被引：2
作者：
Aarset, Kirsten [1 ]
Page, Elizabeth M. [2 ]
Rice, David A. [2 ]
机构：
[1] Oslo Univ Coll, Fac Engn, N-0130 Oslo, Norway
[2] Univ Reading, Dept Chem, Reading RG6 6AD, Berks, England
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2011年 / 1002卷 / 1-3期
关键词：
Propylene sulphide; Structure; Electron diffraction; Ab initio; Methylthiirane; SULFUR-CONTAINING PRECURSOR; SPECTRA;
D O I：
10.1016/j.molstruc.2011.06.032
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：
Gas-phase electron-diffraction (GED) data together with results from ab initio molecular orbital calculations have been used to determine the structure of propylene sulphide. Values found for the main structural parameters for the molecule are consistent with those obtained from microwave studies and are compared here with those found for similar sulphur containing rings of general formula S(CH2)(n). (n = 2-5). A high ring strain enthalpy was calculated for propylene sulphide which is consistent with the small C-S-C angle (48.2(6)degrees) and the relatively long C-S bond lengths (r(a) = 1.831(2) angstrom). This is thought to account for the ease of ring opening in propylene sulphide observed in MOCVD reactions and the ready polymerisation of the molecule. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：19 / 23
页数：5
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