The phenylsulfenium cation: Electronic structure and gas-phase reactivity

被引：11
|
作者：
Bortolini, O
Guerrini, A
Lucchini, V
Modena, G
Pasquato, L
机构：
[1] Univ Ferrara, Dipartimento Chim, I-44100 Ferrara, Italy
[2] Univ Venice, Dipartimento Sci Ambientali, I-30123 Venice, Italy
[3] Univ Padua, Dipartimento Chim Organ, CMRO, CNR, I-35131 Padua, Italy
来源：
TETRAHEDRON LETTERS | 1999年 / 40卷 / 33期
关键词：
phenylsulfenium cation; sulfenium ions; ab initio calculations; mass spectrometry;
D O I：
10.1016/S0040-4039(99)01261-7
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The energies and the geometries of the phenylsulfenium cation (PhS+) in the singlet and triplet states have been optimized ab initio at the MP2/6-31G*/MP2/6-31G* level. The ((1)A) PhS+ state is more stable by 63.0 kJ mol(-1) than the ((3)A) PhS+ state. The PhS+ ion reacts in the gas-phase with ethylene and carbon monoxide affording the addition products [PhS+CO](+) and [PhS+CH2CH2](+) respectively. Ab initio calculations and MS/MS spectra suggest that the additions of CH2CH2 and CO occur at the sulfur center. (C) 1999 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：6073 / 6076
页数：4
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