Formation of Water Complexes with Organic Compounds in Solid Matter. IR Manifestation and DFT Study

I. I. Grinvald; I. Yu. Kalagaev; A. N. Petuchov; I. V. Vorotyntsev; V. M. Vorotyntsev; I. A. Spirin; A. I. Grushevskaya; R. V. Kapustin

doi:10.1134/S0036024417130106

Formation of Water Complexes with Organic Compounds in Solid Matter. IR Manifestation and DFT Study

Authors: Grinvald I.I.¹, Kalagaev I.Y.¹, Petuchov A.N.¹, Vorotyntsev I.V.¹, Vorotyntsev V.M.¹, Spirin I.A.¹, Grushevskaya A.I.¹, Kapustin R.V.¹
Affiliations:
1. Alekseev Institute of Physical Chemistry and Material Science of Nizhny Novgorod State Technical University
Issue: Vol 91, No 13 (2017)
Pages: 2585-2592
Section: Structure of Matter and Quantum Chemistry
URL: https://journals.rcsi.science/0036-0244/article/view/169832
DOI: https://doi.org/10.1134/S0036024417130106
ID: 169832

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Abstract
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Abstract

In terms of FTIR study it was estimated that water forms the complexes with furan, thiophene, dichloromethane, tribromomethane in low temperature films at 90–150 K interval and with benzene in KBr matrix at ambient temperature. The mechanism of intermolecular interaction was simulated by ab initio calculation using DFT method. It was shown that complex formation occurs due to arising of hydrogen bond between hydronium ion of water cluster or single water molecule with organic components.

Keywords

FTIR spectroscopy, low temperatures, hydration, solid matrix, furan, thiophene, benzene, water, hydrogen bond