QTAIM ۶-center Delocalization Effect of 􀊌 Components of Electron Density on Local Aromaticity of Boron Nitride Sheets

سال انتشار: 1391
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 104

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شناسه ملی سند علمی:

ISPTC15_0037

تاریخ نمایه سازی: 11 دی 1400

چکیده مقاله:

The current formulation of quantum theory of atoms in molecules (QTAIM) is constructed so that only the ı-skeleton can be detected via the total charge density topology for bond paths (BPs) and bond critical points (BCPs). However, for planar molecules, the molecular ʌ system can be detected as well by AIM theory and similar concepts can be generalized to ʌ bonds too. This generalization is based on the fact that ı and ʌ components of charge density do not mix for linear and planar molecule [۱,۲]. Aromaticity as a fundamental property plays a particular role in chemistry to measure the reactivity of molecules. There are different indices to evaluate the aromaticity, such as geometry based Harmonic Oscillator Model of Aromaticity (HOMA) [۳] or magnetic based by ʌ electron delocalization (DI)[۴]. In the present work, planar boron nitride (BN) sheet is considered to investigate the change in ʌ components of electron density by means of QTAIM. Also, the effect of substitutions on the aromaticity due to ʌ components of electron density is evaluated by using ۶-center DI within the framework of the AIM theory. The results are compared with HOMA indices.

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نویسندگان

S Fakhraee

Department of Chemistry, College of Sciences, Payame Noor university , Shiraz, ۷۱۳۶۵-۹۴۴, Iran.

S Sharifpour

Department of Chemistry, College of Sciences, Payame Noor university, Ardakan, Yazd, ۱۹۵, Iran.