The quantum chemical calculation of NMR two-bond spin-spin coupling constants in the N − ···H-OH → N-H···OH − switching

Author： Roohi Hossein  

Publisher： Springer Publishing Company

ISSN： 1040-0400

Source： Structural Chemistry, Vol.23, Iss.3, 2012-06, pp. : 825-830

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Abstract

A quantum chemical study has been carried out to investigate the effects of the size of H2O cluster and substituents (X = H, Me, OMe, CHO, NO, and NO2) in the para position of the anilide ion on the two-bond spin-spin coupling constants (SSCCs) 2hJN···O across in the N-H-O switching at B3LYP/6-311 ++G(2d,2p) level of theory. The changes in 2hJN···O SSCCs due to variation of substituent and H2O cluster size were well monitored by changes in binding energy, structural parameter, electron density topography, natural charge, charge transfer, and percentage of p-character of N atom in the C-N bond. Linear correlations were found between 2hJN···O and above-mentioned properties.

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