对硫代乙酸甲酯（CH3C(O)SCH3）的气体电子衍射分析。

Gas electron diffraction analysis on S-methyl thioacetate, CH3C(O)SCH3.

作者信息

Della Védova Carlos O, Romano Rosana M, Oberhammer Heinz

机构信息

CEQUINOR (CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, (1900) La Plata, República Argentina.

出版信息

J Org Chem. 2004 Aug 6;69(16):5395-8. doi: 10.1021/jo0493828.

DOI:10.1021/jo0493828

PMID:15287787

Abstract

The molecular structure of S-methyl thioacetate, CH3C(O)SCH3, was determined by gas electron diffraction (GED) with the assistance of quantum chemical calculations (B3LYP/6-31G and MP2/6-31G). Experimental and theoretical methods result in a structure with syn conformation (C=O double bond syn with respect to the S-C(H3) single bond). The following skeletal geometric parameters were derived from the GED analysis (ra values with 3sigma uncertainties): C=O = 1.214(3), C-C = 1.499(5), S-C(sp2) = 1.781(6), S-C(sp3) = 1.805(6) angstroms, O=C-C = 123.4(8) degrees, O=C-S = 122.8(5) degrees and C-S-C = 99.2(9) degrees.

摘要

硫代乙酸甲酯（CH3C(O)SCH3）的分子结构是通过气体电子衍射（GED）并借助量子化学计算（B3LYP/6-31G和MP2/6-31G）确定的。实验和理论方法得出了一种具有顺式构象的结构（C=O双键相对于S-C(H3)单键呈顺式）。以下骨架几何参数源自GED分析（具有3σ不确定度的ra值）：C=O = 1.214(3)，C-C = 1.499(5)，S-C(sp2) = 1.781(6)，S-C(sp3) = 1.805(6) 埃，O=C-C = 123.4(8)°，O=C-S = 122.8(5)°，C-S-C = 99.2(9)°。