Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment |
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Authors: | Shridhar R Gadre Pravin K Bhadane |
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Institution: | (1) Department of Chemistry, University of Pune, Pune – 411 007, India, IN |
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Abstract: | A model based on the molecular electrostatic potential (MESP) is employed for the investigation of structures and energies
of complexes of ammonia with propane and cyclopropane. The electrostatic model geometries are employed as starting points
for an ab initio investigation at the self-consistent field and second-order M?ller-Plesset (MP2) levels. The most stable
structures of C3H6..NH3 and C3H8..NH3 complexes have the interaction energies of 10.07 kJ/mol and 8.15 kJ/mol, respectively, at the MP2/6-31G(d,p) level. The energy rank order of the structures is not altered with the use of the 6-31++G(d,p) basis set, and the basis␣set superposition error has little effect. The interaction energy decomposition analysis shows
that the electrostatic component is dominant over the other ones. MESP topography thus seems to offer valuable hints for predicting
the structures of weakly bonded complexes.
Received: 8 July 1998 / Accepted: 4 August 1998 / Published online: 2 November 1998 |
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Keywords: | : Topography Molecular electrostatic potential Critical point ab initio calculations |
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