SAPT analysis

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.

11p vivirginia2711 09-12-2020 10 1   Download

Twelve stable structures of the interactions of HCN with RCHO (R = H, F, Cl, Br, NH2, CH3) are located on the potential energy surface at the MP2/aug-cc-pVDZ level. Interaction energies including both ZPE and BSSE corrections range from -5.80 to -21.07 kJ.mol-1 . The result of SAPT analysis shows that the electrostatic component has mainly contributed to the stability of the complexes. It is remarkable that the most stable complex of HCHO∙∙∙HCN is P1-Hb which has not been reported in the literature.

6p giesumanh 04-11-2018 17 0   Download