Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study

Journal of Computational Chemistry
Bhaskar SharmaG Narahari Sastry

Abstract

Quantum chemical calculations have been performed at CCSD(T)/def2-TZVP level to investigate the strength and nature of interactions of ammonia (NH3 ), water (H2 O), and benzene (C6 H6 ) with various metal ions and validated with the available experimental results. For all the considered metal ions, a preference for C6 H6 is observed for dicationic ions whereas the monocationic ions prefer to bind with NH3 . Density Functional Theory-Symmetry Adapted Perturbation Theory (DFT-SAPT) analysis has been employed at PBE0AC/def2-TZVP level on these complexes (closed shell), to understand the various energy terms contributing to binding energy (BE). The DFT-SAPT result shows that for the metal ion complexes with H2 O electrostatic component is the major contributor to the BE whereas, for C6 H6 complexes polarization component is dominant, except in the case of alkali metal ion complexes. However, in case of NH3 complexes, electrostatic component is dominant for s-block metal ions, whereas, for the d and p-block metal ion complexes both electrostatic and polarization components are important. The geometry (M(+) -N and M(+) -O distance for NH3 and H2 O complexes respectively, and cation-π distance for C6 H6 complexes) for the alkali and a...Continue Reading

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Citations

Apr 14, 2017·The Journal of Physical Chemistry. a·Pradip K Bhattacharyya
May 24, 2018·Physical Chemistry Chemical Physics : PCCP·Jia-Huan HouYing Li
Mar 2, 2018·Physical Chemistry Chemical Physics : PCCP·Papri ChakrabortyThalappil Pradeep
Aug 8, 2020·Chemistry : a European Journal·Vaibhav A DixitSam P de Visser
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Nandan KumarG Narahari Sastry

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