NMR Spin-Spin Coupling Constants and Hyperconjugative Interactions

被引：10
|
作者：
Contreras, R. H. [2 ,3 ]
Suardiaz, R. [4 ]
Perez, C. [4 ]
Crespo-Otero, R. [4 ]
San Fabian, J. [1 ]
Garcia De La Vega, J. M. [1 ]
机构：
[1] Univ Autonoma Madrid, Fac Ciencias, Dept Quim Fis Aplicada, E-28049 Madrid, Spain
[2] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Fis, RA-1428 Buenos Aires, DF, Argentina
[3] Consejo Nacl Invest Cient & Tecn, RA-1033 Buenos Aires, DF, Argentina
[4] Univ La Habana, Fac Quim, Dept Quim Fis, Havana, Cuba
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 03期
关键词：
NMR; NJC; coupling constants; hyperconjugative interactions; natural bond orbitals; TRANSMISSION MECHANISMS; POLARIZATION PROPAGATOR; (3)J(HH);
D O I：
10.1002/qua.22136
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 potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting (1)J(CH), and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a Karplus relationship of type (3)J(HH) (180 degrees) < (3)J(HH)(0 degrees) known in the literature for some amino acids. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 532-539, 2010
引用
收藏
页码：532 / 539
页数：8
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