A theoretical study on the structure, strength and bonding properties of bifurcated chalcogen bonds
کد مقاله : 1014-PHYSCHEM20
نویسندگان:
فریبا سادات محمدیان ثابت *، مهدی اسرافیلی دیزجی
عضو هیات علمی
چکیده مقاله:
Abstract: We present a detailed DFT study on structure, interaction energy and nature of bifurcated chalcogen bonds formed between XCY molecule (X = O, S; Y = S, Se and Te) and 1,2-dihydroxybenzene or 1,2-dimethoxybenzene. The interaction energies for these complexes are in the range of -1.96 to -6.91 kcal/mol. To better understand the nature of bifurcated chalcogen bonds, molecular electrostatic potential and quantum theory of atoms in molecules analyses are performed. Noncovalent interactions play a vital role in various fields of chemistry and biochemistry. They are responsible for the stability and structure of biomacromolecules, such as DNA and proteins.
کلیدواژه ها:
Keywords: Bifurcated Chalcogen bond; σ-hole; Electrostatic potential; DFT; AIM.
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