极性对有机溶剂-水体系相互作用能及供体-受体配合物形成的影响:量子力学MP4研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2022-03-01 DOI:10.22036/PCR.2021.299536.1951

M. J. Bezbaruah, Ibrahim Ali, Benzir Ahmed, Pratyashee Barukial, Bipul Bezbaruah

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引用次数: 0

摘要

有机溶剂或分子直接与水分子相互作用，则表明这种溶剂-水体系的稳定性发生了显著变化。极性有机溶剂/分子在水相中表现出强烈的氢键相互作用，而非极性溶剂表现出非常弱的相互作用。在有机溶剂-水络合物中，溶剂对该体系的稳定性起着非常重要的作用，有时溶剂会以质子供体的形式与水分子相互作用，有时则以质子受体的形式相互作用。在气相中，一些常见的有机溶剂可能通过不同的方式与水分子相互作用，我们试图用计算方法研究这种有机溶剂（OS）-水络合物的相对稳定性和实际相互作用模式。溶剂极性在这种有机溶剂（OS）-水络合物中也起着重要作用；因此，需要通过改变溶剂系统的介电常数来研究极性对相互作用对方的影响，因此有必要分析溶剂对这种OS-水系统的影响。通过单点能量计算和MP4方法的自然键轨道（NBO）分析，研究了这种OS-水配合物的电子转移途径和给体-受体机制的细节。

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Effect of Polarity on the Interaction Energies of some Organic Solvent (OS)-Water System and Formation of Donor-acceptor Complex: Quantum Mechanical MP4 Study

Organic solvent or molecule directly interacts with water molecule then it shows a significant change in the stability of such solvent-water system. Polar organic solvent/molecule shows strong hydrogen bonding interaction in aqueous phase whereas nonpolar solvent shows very weak interaction. In organic solvent-water complexes, solvent plays very important role in the stability of such system, sometimes the solvent will interact with water molecule as proton donor or sometimes it will interact as proton acceptor mode. In gas phase, some common organic solvents may interact with water molecule through different ways and we try to investigate the relative stability and actual mode of interaction of such organic solvent(OS)-water complexes by using computational method. Solvent polarity also plays an important role in such organic solvent (OS)-water complexes; therefore, the effect of polarity on the interacting counterpart need to study by changing the dielectric constant of the solvent system and thus it is necessary to analyze the effect of solvent on such OS-water systems. The minute details of electron transfer pathway and donor-acceptor mechanism of such OS-water complexes have been studied by calculating single point energy and Natural Bond Orbital (NBO) analysis using MP4 methods.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.