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  • Công bố khoa học và công nghệ Việt Nam

61.37

Kỹ thuật hóa học

Nguyễn Anh Khoa, Hồ Quốc Đại, Nguyễn Ngọc Trí, Võ Thúy Phượng, Trần Thị Phương Anh, Trần Thành Huế, Nguyễn Tiến Trung(1)

Liên kết hydro chuyển dời xanh kiểu C-H..X và C-H...O trong các phức của sự tương tác giữa HCOOH với XCHO (X=H, F, Cl, Br)

Blue shifting hydrogen bonds of the C-H...X and C-H...O different types in the complexes of the interaction between HCOOH and XCHO (X = H, F, Cl, Br)

Hóa học

2012

2

168-173

0866-7144

By using ab-initio methods to investigate blue-shifting hydrogen bond from the interaction of HCOOH with XCHO (X=H, F, Cl, Br), twenty-eight stable complexes with eight different structures were observed on potential energy surface. Based on interaction energy corrected by ZPE and BSSE contributions at the CCSD(T)/aug-ccpVDZ//MP2/aug-cc-pVDZ level, the stability of complexes with the same X components decreases as follows: G7 G8 G1 G2 G5 G3 G6 G4. The obtained results indicate that there are existences of the blue shifting hydrogen bonds of C-H...O and C-H...X (X = F, Cl, Br) in the twenty-four complexes of interaction between HCOOH and XCHO. Furthermore, the present study shows that, as a result of complexation, the magnitude of blue shi ft of C-H stretching frequency, as compared to that in the respective monomer, decreases when one H in HCHO is substituted by one X, with X = F, Cl, Br. It is also remarkable that a contraction of C-H bond length and a blue shift of its stretching frequency in comparison with relevant monomer are contributed by both an increase in s-character percentage of Chybrided orbital and a decrease in population of (C-H) electron density. However, the first factor plays a significant role in determining the blue shift of C-H bond upon complexation.

TTKHCNQG, CVv14