Cooperativity between OH...O and CH...O Hydrogen Bonds Involving Dimethyl Sulfoxide-H2O-H2O Complex

Qingzhong Li; Xiulin An; Baoan Gong

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Cooperativity between OH...O and CH...O Hydrogen Bonds Involving Dimethyl Sulfoxide-H2O-H2O Complex

机译：涉及二甲基亚砜-H2O-H2O配合物的OH ... O和CH ... O氢键之间的协同作用

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The cooperativity between the O-H...O and C-H...O hydrogen bonds has been studied by quantum chemical calculations at the MP2/6-311++G(d,p) level in gaseous phase and at the B3LYP/6-311++G(d,p) level in solution.The interaction energies of the O-H...O and C-H...O H-bonds are increased by 53 and 58%,respectively,demonstrating that there is a large cooperativity.Analysis of hydrogen-bonding lengths,OH bond lengths,and OH stretching frequencies also supports such a conclusion.By NBO analysis,it is found that orbital interaction plays a great role in enhancing their cooperativity.The strength increase of the C-H...O H-bond is larger than that of the O-H...O H-bond due to the cooperativity.The solvent has a weakening effect on the cooperativity.

机译：OH ... O和CH ... O氢键之间的协同作用已通过量子化学计算在气相MP2 / 6-311 ++ G（d，p）和B3LYP / 6-上进行了研究溶液中的311 ++ G（d，p）能级。OH ... O和CH ... O H键的相互作用能分别增加了53％和58％，表明存在较大的协同性。对氢键长度，OH键长度和OH拉伸频率的分析也支持这一结论。通过NBO分析，发现轨道相互作用在增强它们的协同作用中起着重要作用。CH... O的强度增加由于协同作用，氢键大于OH ... O氢键。溶剂对协同作用有弱化作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第40期|共4页
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Qingzhong Li; Xiulin An; Baoan Gong;
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1. Cooperativity between OH...O and CH...O Hydrogen Bonds Involving Dimethyl Sulfoxide-H2O-H2O Complex [J] . Qingzhong Li, Xiulin An, Baoan Gong The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第40期

机译：涉及二甲基亚砜-H2O-H2O配合物的OH ... O和CH ... O氢键之间的协同作用
2. Comparison of Cooperativity in CH...O and OH...O Hydrogen Bonds [J] . Tapas Kar, Steve Scheiner The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第42期

机译：CH ... O和OH ... O氢键中的协同作用比较
3. Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH...O Hydrogen Bonds [J] . Mineva Tzonka, Dib Eddy, Gaje Arnold, Chemphyschem: A European journal of chemical physics and physical chemistry . 2020,第2期

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4. HYDROGEN-BONDING BETWEEN HFCS AND DIMETHYL ETHER [C] . S. BOBBO, L. FEDELE, R. CAMPORESE, Conference on Thermophysical Properties and Transfer Processes of New Refrigerants . 2001

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Cooperativity between OH...O and CH...O Hydrogen Bonds Involving Dimethyl Sulfoxide-H2O-H2O Complex

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