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• W2507947068 abstract "The chalcogen bonds formed between carbonyl bases (H2C=O and CH3- and Cl-derivatives) and carbon disulfide have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. The CCSD(T)/CBS calculated interaction energies between these molecules are moderate, ranging from −1.45 to −2.29 kcal mol−1. The charge transfer occurs from the carbonyl base to CS2 and is small. According to the AIM analysis, the molecules are bonded by S···O chalcogen bonds. In addition, weak van der Waals S···Cl and S···H interactions stabilize most of the systems. The same results can be extracted from the NBO calculations which reveal the nature of the interacting bonding and antibonding orbitals. For some of the carbonyl derivatives, other stable structures characterized by S···Cl bonds or CH···C hydrogen bonds are also predicted. A SAPT decomposition of the interaction energies allows to conclude that the electrostatic energy is the predominant component in the stronger complexes and that the dispersion energy becomes more important in the weaker van der Waals complexes." @default.
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• W2507947068 date "2016-08-12" @default.
• W2507947068 modified "2023-10-14" @default.
• W2507947068 title "Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds" @default.
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• W2507947068 doi "https://doi.org/10.1007/s00214-016-1972-z" @default.
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