Nghiên cứu vai trò của các tương tác trong việc làm bền các phức giữa CO2 với C2H3X (X=H,F,Cl,Br)

 0 Người đánh giá. Xếp hạng trung bình 0

Tác giả: Thị Thanh Phương Ngô, Lê Tuấn Nguyễn, Thị Thu Trang Nguyễn, Tiến Trung Nguyễn, Ngọc Khánh Phạm, Vũ Nhật Phạm, Thành Huế Trần

Ngôn ngữ: vie

Ký hiệu phân loại: 544.4 Qualitative analysis

Thông tin xuất bản: Hóa học, 2015

Mô tả vật lý: 17-22

Bộ sưu tập: Metadata

ID: 547259

The interactions of ethylene and its monohalogen-substituted derivatives with CO2 were investigated. Interaction energies of 16 stable complexes obtained range ftom -1.13 to -5.57 kJ/mol at the CCSD(T)/aug-cc-pVDZ//MP2/augcc-pVDZ level. The stability of the C2H4...CO2 complex is determined by the n...n interaction which is due to electron density transfer ftom MO-n(C=C) to MO-n(C=O) dominating the transition ftom MO-n(C=O) to MO-n(C=C). Remarkably, contribution of the n...n interaction to strength of complex of CO2-philic compounds and CO2 has been revealed for the first time. Substitution of an H atom by a halogen in C2H4 makes CO2, ,C2H3X (X = F, Cl, Br) slightly more stable than CO2...C2H4, and all the halogenated derivatives have equivalent stability. The strength of CO2...C2H3X which is contributed by Lewis acid-base interaction, attractive electrostatic interaction and hydrogen bond, is different nom the case of CO2...C2H4. The obtained results also show that, upon complexation, a contraction of C-H bond length involved in hydrogen bond and an increase in its stretching ftequency are affected by shape of the complex beside predominant dependence on polarity of C-H bond in isolated monomer.
Tạo bộ sưu tập với mã QR

THƯ VIỆN - TRƯỜNG ĐẠI HỌC CÔNG NGHỆ TP.HCM

ĐT: (028) 71010608 | Email: tt.thuvien@hutech.edu.vn

Copyright @2024 THƯ VIỆN HUTECH