Thursday, January 08, 2009

Chemical Physics, Volume 355, Issue 1, 7 January 2009, Pages 67-72

Relationship between calculated NMR data and intermolecular hydrogen bond properties in X-pyridineHF

Ali Ebrahimi, Mostafa Habibia, Hamid Reza Masoodia and Ali Reza Gholipoura


The effect of different substituents in para and metapositions on the NMR data of X-pyridineHF complex has been studied at B3LYP/6-311++G(d,p) level of theory. The relationship between NMR data and electron donation of substituents has been investigated. The results of topological properties of electron charge density calculated using atoms in molecules (AIM) analysis can be used to predict some NMR data. The magnetism-based indices, nucleus independent chemical shift NICS(1) and its z component NICS(1)ZZ, were used to investigate the ring aromaticity changes on complexation. A linear correlation between Hammett coefficients and some NMR data could be found with a good correlation coefficient.

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