Reorientation of OH-group connecting bifurcated H-bond acceptors in liquid water

Ping Han Tang; Yi Yao Fan; Wei Lin Hsu; Ten-Ming Wu

doi:10.1016/j.cplett.2018.08.065

Reorientation of OH-group connecting bifurcated H-bond acceptors in liquid water

Ping Han Tang, Yi Yao Fan, Wei Lin Hsu, Ten-Ming Wu^*

^*Corresponding author for this work

Institute of Physics

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The OH-group connecting bifurcated H-bond (HB) acceptors is one case of the three-centered HBs found in physical and biological systems. An example is the transition state of molecular reorientation jump mechanism in liquid water, ionic solutions, and hydration shells of biomolecules. In this Letter, the orientational time correlation functions of these special OH-groups in water were studied by performing molecular dynamics simulations and using the normal-mode approach developed recently. The reorientation angle of the OH-group before entering the diffusive regime can be estimated through the plateau in the mean-square rotational displacement calculated by several methods.

Original language	American English
Pages (from-to)	168-174
Number of pages	7
Journal	Chemical Physics Letters
Volume	710
DOIs	https://doi.org/10.1016/j.cplett.2018.08.065
State	Published - 16 Oct 2018

Keywords

Bifurcated H-bond
Mean-square rotational displacement
OH-group
Orientational time correlation function

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10.1016/j.cplett.2018.08.065

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title = "Reorientation of OH-group connecting bifurcated H-bond acceptors in liquid water",

abstract = "The OH-group connecting bifurcated H-bond (HB) acceptors is one case of the three-centered HBs found in physical and biological systems. An example is the transition state of molecular reorientation jump mechanism in liquid water, ionic solutions, and hydration shells of biomolecules. In this Letter, the orientational time correlation functions of these special OH-groups in water were studied by performing molecular dynamics simulations and using the normal-mode approach developed recently. The reorientation angle of the OH-group before entering the diffusive regime can be estimated through the plateau in the mean-square rotational displacement calculated by several methods.",

keywords = "Bifurcated H-bond, Mean-square rotational displacement, OH-group, Orientational time correlation function",

author = "Tang, {Ping Han} and Fan, {Yi Yao} and Hsu, {Wei Lin} and Ten-Ming Wu",

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T1 - Reorientation of OH-group connecting bifurcated H-bond acceptors in liquid water

AU - Tang, Ping Han

AU - Fan, Yi Yao

AU - Hsu, Wei Lin

AU - Wu, Ten-Ming

PY - 2018/10/16

Y1 - 2018/10/16

N2 - The OH-group connecting bifurcated H-bond (HB) acceptors is one case of the three-centered HBs found in physical and biological systems. An example is the transition state of molecular reorientation jump mechanism in liquid water, ionic solutions, and hydration shells of biomolecules. In this Letter, the orientational time correlation functions of these special OH-groups in water were studied by performing molecular dynamics simulations and using the normal-mode approach developed recently. The reorientation angle of the OH-group before entering the diffusive regime can be estimated through the plateau in the mean-square rotational displacement calculated by several methods.

AB - The OH-group connecting bifurcated H-bond (HB) acceptors is one case of the three-centered HBs found in physical and biological systems. An example is the transition state of molecular reorientation jump mechanism in liquid water, ionic solutions, and hydration shells of biomolecules. In this Letter, the orientational time correlation functions of these special OH-groups in water were studied by performing molecular dynamics simulations and using the normal-mode approach developed recently. The reorientation angle of the OH-group before entering the diffusive regime can be estimated through the plateau in the mean-square rotational displacement calculated by several methods.

KW - Bifurcated H-bond

KW - Mean-square rotational displacement

KW - OH-group

KW - Orientational time correlation function

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U2 - 10.1016/j.cplett.2018.08.065

DO - 10.1016/j.cplett.2018.08.065

M3 - Article

AN - SCOPUS:85053024361

VL - 710

SP - 168

EP - 174

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

Reorientation of OH-group connecting bifurcated H-bond acceptors in liquid water

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Keywords

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