Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]

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

Title
Description
Actions
Title
SI
Description
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.

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

Metrics

967
673
0
Views
Downloads
Citations

License

CC logo
CC
BY logo
BY
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.

Share