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Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation

Kulkarni, Anant D (2019) Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation. In: JOURNAL OF PHYSICAL CHEMISTRY A, 123 (26). pp. 5504-5516.

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Official URL: https://dx.doi.org/10.1021/acs.jpca.9b01122

Abstract

Molecular hydration of carbonic acid (H2CO3) is investigated in terms of bonding patterns in H2CO3 center dot center dot center dot(H2O)(n) n = 1-4] hydrogen-bonded clusters within ab initio quantum chemical and density functional theory (DFT) frameworks. Successive addition of water molecules to H2CO3 center dot center dot center dot H2O entails elongation of O-H (hydroxyl) bond as well as contraction of specific intermolecular hydrogen bonds signifying hydration of carbonic acid; these structural features get markedly enhanced under the continuum solvation framework. A comparison between the structurally similar clusters H2CO3 center dot center dot center dot(H2O)(n) and HCOOH center dot center dot center dot(H2O)(n) n = 1-3] brings out the structural stability of the former. The present investigation in conjunction with the binding energy behavior of approaching water molecule(s) should serve as a precursor for pathways exploring aqueous dissociation of H2CO3 for larger clusters, as well as development of force-field potentials for acid dissociation process.

Item Type: Journal Article
Additional Information: copyright for this article belongs to AMER CHEMICAL SOC
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Id for Latest eprints
Date Deposited: 05 Aug 2019 09:33
Last Modified: 05 Aug 2019 09:33
URI: http://eprints.iisc.ac.in/id/eprint/63375

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