A density functional theoretical studies on the Boroles dianion: Structure, Properties and Aromaticity
Publish place: The Regional Chemistry Conference
Publish Year: 1389
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
MIAUCHEMISTRY01_141
تاریخ نمایه سازی: 18 اسفند 1397
Abstract:
The electronic structure and properties of the Boroles C4H4BX2- (X=H, BH2, CH3, NH2, OH) series have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character are derived from structure, chemical shift, Nucleus-independent chemical shift (NICS), electronic delocalization index (DI), and quantum atoms in molecules analysis (AIM). Energetic criteria suggest that X=OH enjoy conspicuous stabilization. Apart from aromatic stabilization energies the other descriptors of aromaticity vary to very similar trend.
Authors
R. Ghiasi
Department of chemistry, Basic science faculty, East Tehran Branch, Islamic Azad University, Tehran, Iran,
S. Azmayesh
Department of chemistry, Basic science faculty, Central Tehran Branch, Islamic Azad University, Tehran, Iran
A. Geroeean۲
Department of chemistry, Basic science faculty, Central Tehran Branch, Islamic Azad University, Tehran, Iran
S. Sadeghbeigi
Department of chemistry, Basic science faculty, Sahre- rey Branch, Islamic Azad University, Rey, Tehran, Iran