Computational Methods for Study of Hydrogen Bonding Between Phenol Derivatives with Ethanol |
Mahdi Rezaei Sameti |
Department of Chemistry, Faculty of Science, Malayer University, Malayer, Iran
Fax: (98)(851)2232074; E-mail: mrsameti@gmail.com |
Abstract It is common practice in computational chemistry to model the
behaviour of bulky compounds from simplified structures. This procedure
enables the use of higher computational levels, with generally improved
results. The most crucial problem in this methodology is choosing how
simple the structures in question should be. In fact, oversimplification
in this context can lead to a highly different behavior relative to starting
one. In order to check how valid this approach is, in this work the author
modelled intermolecular hydrogen bonding between phenol derivatives
with ethanol. The calculations were carried out with the Gaussian 98
suite of programs. The geometry of all structures involved in gas phase
is fully optimized at HF at the 6-31G** level. The result shows that
strength of hydrogen bonding and the dipole moment in meta position
is larger than other positions in all system. |
Keywords Hydrogen bonding, ab initio, Optimization, Phenol derivatives, Ethanol. |
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