Di-heteroatom effects on aromatic character of triapentafulvalenes and their heavy analogues
Publish place: The Regional Chemistry Conference
Publish Year: 1389
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
MIAUCHEMISTRY01_162
تاریخ نمایه سازی: 18 اسفند 1397
Abstract:
Triapentafulvalenes is a completely conjugated unsaturated molecule. Many works have been done on triapentafulvalenes [1,2]. In this work, DFT calculations were carried out on molecular structure of triapentafulvalene and triapentafulvalenes-like containing heavy atoms (X = C, N, P, and As) by using 6-311++G** basis set of the GAUSSIAN 98 program. The aromatic character of that was investigated through magnetic criteria. Nuclear independent chemical shifts NICS (1.0) calculations clarified an aromatic character in both three and five member rings which was decreased in the order X = N > P > As > C in five-membered ring in 1X. However, the aromatic character in three-membered ring were decreased from X= As > P > N > C in 2X. The details and related discussions would be presented.
Authors
E. Vessally
Islamic Azad University, Miyaneh Branch, Miyaneh, Iran
P. Nasseri
Payame Noor University (PNU), Zanjan, Iran