Aqueous solvation of an amide molecule from first principles molecular simulations: Structure, hydrogen bond dynamics and spectral signature

Biswas, S and Mallik, B S (2015) Aqueous solvation of an amide molecule from first principles molecular simulations: Structure, hydrogen bond dynamics and spectral signature. Journal of Molecular Liquids, 212. pp. 941-946. ISSN 0167-7322

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Abstract

Density functional theory (DFT) based Car–Parrinello molecular dynamics (CPMD) simulations were carried out to investigate the structure and dynamics of aqueous solvation shell of a single formamide (FA) molecule. Vibrational frequency through wavelet analysis and correlation function calculations have been performed to understand the spectral signature of water molecules in the first solvation shell and dynamics of solute–solvent hydrogen bonds, respectively. Structural aspects have been analyzed by calculating various pair correlation functions. FA takes part in more than two hydrogen bonds with water via carbonyl oxygen. Due to the presence of carbonyl group, the solvation through amine group hydrogen atoms is asymmetrical; each hydrogen participates in roughly one hydrogen bond. Carbonyl–water hydrogen bonds are stronger than the water–water hydrogen bonds; amine–water hydrogen bonds are much weaker than other two types of hydrogen bonds.

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IITH Creators:
IITH CreatorsORCiD
Mallik, B Shttp://orcid.org/0000-0001-9657-1497
Item Type: Article
Additional Information: Part of the computer resources were provided by advanced computing facilities of IIT Hyderabad.
Uncontrolled Keywords: Formamide; Aqueous solvation; First principles molecular dynamics; Dispersion correction; Hydrogen bond dynamics; Vibrational spectra
Subjects: Chemistry
Divisions: Department of Chemistry
Depositing User: Team Library
Date Deposited: 30 Nov 2015 12:02
Last Modified: 21 Jul 2017 05:38
URI: http://raiith.iith.ac.in/id/eprint/2048
Publisher URL: https://doi.org/10.1016/j.molliq.2015.11.005
OA policy: http://www.sherpa.ac.uk/romeo/issn/0167-7322/
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