Abstract：
:This theoretical study presents a comparative analysis of the molecular properties of heterocyclic (C2H4O...HF and C2H5...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 ppi...H hydrogen bonds. Finally, the possibility of an F...H(alpha) secondary interaction between the fluoride (F) of hydrogen fluoride and the axial hydrogen atoms (H(alpha)) of the C2H4O and C2H5N heterocyclic rings was explored.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Oliveira BG,Araújo RC,Carvalho AB,Ramos MNdoi
10.1007/s00894-008-0380-2subject
Has Abstractpub_date
2009-02-01 00:00:00pages
123-31issue
2eissn
1610-2940issn
0948-5023journal_volume
15pub_type
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