NDLI: The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities

Content Provider	Springer Nature Link
Author	Oliveira, Boaz G. Araújo, Regiane C. M. U. Carvalho, Antônio B. Ramos, Mozart N.
Copyright Year	2008
Abstract	This theoretical study presents a comparative analysis of the molecular properties of heterocyclic (C2H4O⋯HF and C2H5N⋯HF) and homocyclic (C3H6⋯HF) hydrogen-bonded complexes. Initially, the equilibrium geometries of these complexes were analyzed in detail at the B3LYP/6–311++G(d,p) level of theory. Subsequently, the interaction energies and polarizabilities were also evaluated, as well as the infrared stretch frequencies and absorption intensities. In addition, by combining intermolecular criteria and charge density concepts, calculations of Bader’s theory of atoms in molecules were used to determine the maxima and minima for electron density in order to measure the strength of the n⋯H and pπ⋯H hydrogen bonds. Finally, the possibility of an F⋯Hα secondary interaction between the fluoride (F) of hydrogen fluoride and the axial hydrogen atoms (Hα) of the C2H4O and C2H5N heterocyclic rings was explored.
Starting Page	123
Ending Page	131
Page Count	9
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	15
Issue Number	2
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2008-11-27
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	AIM B3LYP Heterocyclic Homocyclic Hydrogen bonds Computer Application in Life Sciences Life Sciences Health Informatics Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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