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Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

16 February 2021, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We present a computational study analyzing the noncovalent interactions occurring in complexes formed between small water clusters and selected organic molecules. We used DLPNO-CCSD(T)/CBS to calculate the binding energies (BEs) of these complexes. We subsequently analyzed the BEs in terms of the structural features of the found noncovalent interactions.

Keywords

noncovalent interactions
hydrogen bonding
cooperative effects
water clusters
aqueous organic chesmitry

Supplementary materials

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Now Published

Computational Study of Hydrogen Bond Interactions in Water Cluster–Organic Molecule Complexes [opens in a new tab]
Eduardo Romero-Montalvo, Gino A. DiLabio journal article
The Journal of Physical Chemistry A , Volume 125, Issue 16
Online publication date: Apr 20, 2021

Version History

Feb 16, 2021 Version 1

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The content is available under CC BY 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.14024024.v1
D O I: 10.26434/chemrxiv.14024024.v1 [opens in a new tab]

Funding

CONACyT

Author’s competing interest statement

There is no conflict of interest to declare.

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