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31.21

Hoá học

Đỗ Thanh Hiền, Nguyễn Thị Thu Trang, Nguyễn Tiến Trung(1), Trần Thành Huế

Sự chuyển dời xanh của các liên kết C-H và N-H trong các phức giữa Dimetyl Ete và dẫn xuất thế Halogen của nó với HNO

Interactions of dimethyl ether and its halogen-substituted derivatives with HNO induce blue shifts of stretching frequency both the C-H and N-H covalent bonds

Hóa học

2012

3

295-300

0866-7144

The hydrogen-bonded complexes formed by the interaction of dimethyl ether and its halogen-substituted derivatives CHX2OCH3 (X = F, Cl, Br) with nitrosyl hydride HNO were studied using ab-initio calculation at the high level of theory MP2/aug-cc-pYDZ. Calculated binding energies range from 8.14 to 12.3 kJ.mol-1 with both ZPE and BSSE corrections. It is remarkable that the blue shift of not only the C-H bond but also of the N-H bond was observed in these systems. Especially, a very large blue shift of stretching frequency of the N-H covalent bond has been obtained in the complexe P1, up to 127 cm-1, which is rarely reported in the previous literature. The obtained results also show that the blue shift of C-H and N-H bonds involved in the hydrogen bond tends to decrease and the strength of these complexes tends to increase in going from flouride-substituded derivative of dimethyl ether (CH3OCHX2) to chlorine one and to bromide one upon complexation.

TTKHCNQG, CVv14