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Analysis of Electron Density in trans-N,N'-Bis-(R-salicylidene)-1,2-cyclohexanediamines

Dziembowska T., Majerz I.

Polish Journal of Chemistry

2007

Vol. 81, nr 5-6

911-920

The hydrogen bonds in three tautomeric forms of trans-N,N-bis-(R-salicylidene)- 1,2-cyclohexanediamine (R = H, 5-NO2, 4,6-di-OCH3 and 3,5-di-Cl) have been studied by DFT calculations and topology of density charge function according to Bader’s AIM theory. Comparison of the CP values at the H…N and H…O bond critical points (BCP) for the compounds studied has revealed the effect of substituents on the hydrogen bonds strengths in the two chelate rings of trans-N,N-bis-(R-salicylidene)-1,2-cyclohexanediamines.