Solvent effects on guanidinium-anion interactions and the problem of guanidinium Y-aromaticity
作者： Isabel Rozas , Goar Sánchez-Sanz , Ibon Alkorta , José Elguero
DOI: 10.1002/POC.3099
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摘要: We have calculated the complexes formed by guanidine/guanidinium and HCl/Cl−, HNO3/NO3− H2SO4/HSO4− both in gas aqueous Polarizable Continuum Model (PCM) phase to understand effect that solvation has on their interaction energies. In phase, cation–anion are much more stable than rest; however, when PCM-water is considered, this energetic difference not as large due extra stabilization ions suffer solution. All were analyzed terms of AIM NBO properties. all cases, water seems “dampen” those properties observed phase. The values Nucleus Independent Chemical Shift (NICS)(1) NICS(2) indicate a huge influence proximity carbon atom for short distances; thus, 3D NICS van der Waal isosurfaces been used evaluate possible Y-aromaticity guanidinium system. isosurface system similar cyclohexane benzene indication poor aromaticity. Copyright © 2013 John Wiley & Sons, Ltd.
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