Electronic mechanisms of intra and intermolecular J couplings in systems with C-H...O interactions

被引：13

作者：

Giribet, CG ^{[1
]}

de Azua, MCR ^{[1
]}

Vizioli, CV ^{[1
]}

Cavasotto, CN ^{[1
]}

机构：

[1] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Fis, RA-1428 Buenos Aires, DF, Argentina

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2003年 / 4卷 / 04期

关键词：

C-H center dot center dot center dot O interactions; NMR couplings; correlation effects; intermolecular couplings; localized molecular orbitals;

D O I：

10.3390/i4040203

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Correlation effects on the change of (1)J(CH) couplings in model systems I:NCH...H2O and II:CH4...H2O as a function of the H...O distance are discussed. RPA and SOPPA results follow a similar trend in system II. In system I RPA values decrease monotonously as the H...O distance decreases, while SOPPA ones exhibit flat maximum near equilibrium. Such different behavior is ascribed to the pi-transmitted component. Intermolecular couplings at the equilibrium geometry of I are analyzed by means of the CLOPPA approach. The larger absolute value of (2h)J(CO) compared to (1h)J(HO) is found to arise from contributions involving a vacant LMO localized in the C-H...O moiety.

引用

页码：203 / 217

页数：15

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