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31.21

Hoá học

Trần Thị Phương Oanh, Võ Thúy Phượng, Nguyễn Ngọc Trí, Nguyễn Thị Thu Trang, Nguyễn Tiến Trung(1)

Nghiên cứu lý thuyết tương tác của XCH2OH (X=H, CH3, F, Cl, Br) với CO2

Theoretical study of interactions in the complexes of XCH2OH (X = H, CH3, F, Cl, Br) and CO2

Hóa học

2013

3

327-331

0866-7144

The MP2/6-311++G(2d,2p) high level of theory was used to obtain eight stable structures of the interactions between XCH2OH (X = H, CH3, F, Cl, Br) and CO2. Their interaction energies with both BSSE and ZPE corrections range from -7.7 to -9.9 kJ/mol. Replacement of one H atom in the CH3group of CH3OH by the X-above group makes little change in strength of the complexes of XCH2OH and CO2 as compared with that of CH3OH and CO2. Obtained results suggest that the stability of the complexes is contributed by both the Lewis acid-base interaction and the hydogenbond. Remarkbly, the existence of the C-H...O blue shifting hydrogen bond playing a cooperative role along with the Lewis acid-base interaction in stablizing the complexes of interactions of ethanol and methanol with CO2 has beenreported for the first time.

TTKHCNQG, CVv 14