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Post Hartree–Fock and DFT Studies on Pyrrole···Nitrogen and Pyrrole···Carbon Monoxide Molecules

Department of Physics, Bharathiar University, Coimbatore – 641 046, India
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Int. J. Mol. Sci. 2002, 3(7), 777-789; https://doi.org/10.3390/i3070777
Received: 16 November 2001 / Accepted: 3 April 2002 / Published: 31 July 2002
The hydrogen bonded and van der Waals isomers of pyrrole···nitrogen and pyrrole···carbon monoxide have been studied using ab initio and density functional theory methods. Complex geometries and total energies of the isomers have been determined at HF, MP2, B3LYP and B3PW91 levels of theory employing 6-31G* basis set. For pyrrole···nitrogen complex, only two isomers have stable structure and the more stable one is found to be the hydrogen bonded isomer. Among the five isomers of pyrrole···carbon monoxide complex, the hydrogen bonded isomer is found to be the most stable form. The interaction energy for all these isomers have been calculated after eliminating the basis set superposition errors by using the full counterpoise correction method. Chemical hardness, chemical potential have been calculated and are used to study the stability of the molecules. View Full-Text
Keywords: ab initio; Density functional theory; Chemical hardness; Chemical potential; Pyrrole···nitrogen; Pyrrole···carbon monoxide; Maximum hardness principle ab initio; Density functional theory; Chemical hardness; Chemical potential; Pyrrole···nitrogen; Pyrrole···carbon monoxide; Maximum hardness principle
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Kanakaraju, R.; Kolandaivel, P. Post Hartree–Fock and DFT Studies on Pyrrole···Nitrogen and Pyrrole···Carbon Monoxide Molecules. Int. J. Mol. Sci. 2002, 3, 777-789.

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