Proton acceptor response in hydrogen-bonded XH ... WZ (X = F, Cl, Br, FAr, FKr, NC, FCC; WZ = CO, FH, N2) complexes

被引：3

作者：

McDowell, Sean A. C. ^{[1
]}

机构：

[1] Univ West Indies, Dept Biol & Chem Sci, Cave Hill Campus, Wanstead, Barbados

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 724卷

关键词：

NOBLE-GAS MOLECULES; AB-INITIO; X3CH-CENTER-DOT-CENTER-DOT-CENTER-DOT-YZ X; NONCOVALENT INTERACTIONS; IMPROPER; HARF; KRYPTON; HKRCCH; DONOR; YZ;

D O I：

10.1016/j.cplett.2019.03.055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An MP2/6-311++G(3df,3pd) computational study of the model complexes XH...WZ (X = F, Cl, Br, FAr, FKr, NC, FCC; WZ = CO, FH, N-2), which involve both red- and blue-shifting hydrogen bonds, was undertaken. The response of the hydrogen bond acceptors WZ, as gauged from their bond length change and the frequency shifts of their stretching modes, was investigated. The W-Z bond length change (extension or compression) depends on the sign of the WZ dipole moment derivative with respect to bond extension. The hydrogen bond strength and the WZ bond length change/frequency shift were found to be strongly correlated.

引用

页码：110 / 114

页数：5

共 17 条

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CHEMICAL PHYSICS LETTERS, 2018, 696 : 61 - 66
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[4] ABINITIO STUDY OF THE HYDROGEN-BONDED COMPLEXES H2X...HY (X = O, S, SE, Y = F, CL, BR)
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[5] A comprehensive computational study of N2H+-XH, N2H+-X2, and N2H+-XY(YX) (X = Y=F, Cl, and Br) proton bound complexes
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[6] Ab initio geometry and anharmonic vibrational spectra of PbX2 halides and PbX2 • • • L (X = F, Cl, Br, I;: L = CO, N2) complexes
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[7] Isotope effects on the stability of the hydrogen-bonded C2H2 NCH, H2O XH3 (X = N, P, As) and F2CH2 NH3 complexes
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CHEMICAL PHYSICS LETTERS, 2023, 824
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[9] A chemometrical study of intermolecular properties of hydrogen-bonded complexes formed by C2H4O•••HX and C2H5N•••HX with X = F, CN, NC, and CCH
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MOLECULAR PHYSICS, 2015, 113 (13-14) : 1991 - 1997

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