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A theoretical study on interaction and stability of complexes between dimethyl sulfide and carbon dioxide

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Interactions of dimethyl sulfide with CO2 are investigated using MP2 method with the 6-311++G(2d,2p) basis set. Nine stable geometries are observed, in which DMS∙∙∙2CO2 is found to be more stable than DMS∙∙∙1CO2 . Interaction energies for all the compexes with ZPE and BSSE corrections at MP2/ aug-cc-pVTZ//MP2/6-311++G(2d,2p) range from -2.7 to -22.0 kJ.mol-1.

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Nội dung Text: A theoretical study on interaction and stability of complexes between dimethyl sulfide and carbon dioxide

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