These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes
preprintsubmitted on 14.02.2021, 22:42 and posted on 16.02.2021, 12:56 by Eduardo Romero-Montalvo, Gino A. DiLabio
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.