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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1002/cber.19671000335

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ISSN

0948-5023

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The interaction strengths and spectroscopy paramet

Authors: Marco A A Viana Regiane C M U Araújo José A Maia Neto Henrique C Chame Arquimedes M Pereira Boaz G Oliveira
Publish Date: 2017/03/11
Volume: 23, Issue: 4, Pages: 110-
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Abstract

This theoretical work exhibits a new systematic study of structural parameters electronic properties infrared vibration modes and molecular topography of hydrogen complexes namely lineartype HCN⋯HX and Ttype C2H2⋯HX X = F Cl CN and CCH Ideally the knowledge of the ternary systems of C2H2⋯HCN⋯HF and HCN⋯HCN⋯HF whose subparts integrate the linear and Tshaped complexes were used to give support in this current research By means of computational calculations carried out in both levels B3LYP and MP2 the variations of the HX bond lengths are clearly overestimated in the HCN⋯HX linear complexes In agreement with the analyses of the electrostatic potentials the higher intermolecular energies of these complexes agree with the larger redshifts in the stretch frequencies in HX Also the QTAIM descriptors and NBO calculations were used to inspect the interaction strength as well as to confirm the π cloud as a proton accepting center By taking into account the absorption intensity ratio as a standard parameter to predict the interaction strength and intermolecular characterization the formalism of the chargecharge fluxoverlap modified CCFO was applied

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