Abstract
AbstractQuantum‐chemical calculations (ab initio and semiempirical) were performed for neutral and monoprotonated model compounds of general formula H iXNH (where X is C, N, S or P and i = 1, 2 or 3) and thermodynamic parameters for the protonation reaction were calculated. All derivatives belong to the family of nitrogen bases. The basicity of H2SNH is larger than that of H2CNH and lower than that of H3PNH, indicating that derivatives with the SN group can form a ‘bridge’ between guanidines and phosphazenes in the gas‐phase superbasicity scale. The basicity of HNNH is lower than that of H2CNH. Topological analysis of electron density distributions in +H3SNH, H2SNH2+ and two neutral isomers of H2SNH showed significant differences in the properties of critical points on N‐ and S‐protonations. All parameters such as ρ, laplacian atomic volumes and dipoles and also bond properties are affected on protonation. Copyright © 2002 John Wiley & Sons, Ltd.
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