Effects of solvation on chemical bonding: An electron‐flow analysis

Autor:	Jerzy Cioslowski, Martin Martinov
Rok vydání:	1995
Předmět:	Chemistry Solvation General Physics and Astronomy Electron Electronegativity chemistry.chemical_compound Dipole Fragmentation (mass spectrometry) Chemical bond Computational chemistry Covalent bond Zwitterion Physical chemistry Physical and Theoretical Chemistry
Zdroj:	The Journal of Chemical Physics. 103:4967-4974
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.470582
Popis:	Effects of nonspecific solvation on chemical bonding, described with a simple self‐consistent reaction field model, are rigorously analyzed in terms of electron flow and electronegativity equalization between two molecular fragments A and B. In most (but not all) systems AB, the energy‐lowering rise in the dipole moment that accompanies solvation is the result of an enhanced charge transfer between A and B, the enhancement stemming from both the increased electronegativity difference ΔχAB and the decreased bond hardness κAB. In systems, such as H⋅Cl, H⋅CN, and CH3⋅CN, that ensue from interactions between charged closed‐shell fragments (H++Cl−, H++CN−, CH+3+CN−, etc.) the energy‐stabilizing effect of solvation is a trade‐off between the energy lowering due to the enhanced charge‐transfer component of bonding and destabilization due to diminished covalent bonding. On the other hand, interactions between electrically neutral fragments (NH3+SO3, etc.) produce systems, such as the zwitterion of sulfamic acid (...
Databáze:	OpenAIRE
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