An experimental and DFT analysis of coupling constants in [31P(CH3)nH(4-n)]+ systems where n=0-4 with a note on [14N(C2H5)4]+ and [31P(C2H5)4]+

被引：1
|
作者：
Jimeno, Maria-Luisa
Alkorta, Ibon
Elguero, Jose
机构：
[1] CSIC, Inst Quim, E-28006 Madrid, Spain
[2] CSIC, Ctr Quim Organ Manuel Lora Tamayo, E-28006 Madrid, Spain
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2007年 / 837卷 / 1-3期
关键词：
phosphonium; tetraethylammonium; NMR; coupling constants; DFT calculations;
D O I：
10.1016/j.molstruc.2006.10.015
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 experimentally determined coupling constants of phosphonium cations of general formula [P(CH3)(n)H(4-n)](+) where n = 0-4 have been gathered and those corresponding to P(CH3)(4)(+) measured again. They have been compared with the coupling constants computed at the B3LYP/6-311++G(d,p)//B3LYP//6-311++G(d,p) level. The agreement is highly satisfactory save for (1)J(PC) and for (1)J(PH). The last problem is probably related to specific solvation through hydrogen bonds. The cases of P(C2H5)(4)(+) and N(C2H5)(4)(+) were also examined to provide a basis for the fact that P protons show a large coupling constant with N-14 than alpha protons. (c) 2006 Elsevier B.V. All rights reserved.
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页码：147 / 152
页数：6
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