Nghiên cứu tính thơm của benzylamin và một số hợp chất hữu cơ cơ bản

 0 Người đánh giá. Xếp hạng trung bình 0

Tác giả: Quốc Đại Hồ, Linh Xuyên Ngô, Duy Phi Nguyễn, Tiến Trung Nguyễn

Ngôn ngữ: vie

Ký hiệu phân loại: 547.1 Physical and theoretical chemistry

Thông tin xuất bản: Hóa học, 2012

Mô tả vật lý: 420-424

Bộ sưu tập: Metadata

ID: 637260

Molecular geometries of benzene, toluene, aniline, N-methylaniline, benzylamine and cyclopentadienyl anion were optimized at the B3L YP/6-311 ++G(d,p) level of theory. The aromaticity of all structures was evaluated by using geometric, energetic and magnetic criteria. This study shows that all these examined compounds are aromatic, and the prediction on magnitude of aromaticity can not be determined by only any single criterion that has to be combined by many differrent factors. The more criteria are used, the more reasonable results are obtained. It is remarkable that benzylamine is an aromatic amine and its aromaticity is even more than that of aniline and N-methylaniline. Furthermore, the obtained results also indicate that benzene is a perfect model compound of aromaticity since the substituents of the H atom in benzene by different groups make its conjugated system stability decreased. And finally, according to our results it is better for the N1CS22 than for the NICSiso in estimating the aromaticity of examined compounds.
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