Volume : III, Issue : X, October - 2013

Structural and Electronic Properties of Donor–Acceptor Molecular System: Dft Calculations

Musa Kadhim Mohsin Al Oujani

Abstract :

This work deals with structural and electronic properties of trifluoroborane–ammonia BF3–NH3 as a donoracceptor molecular system. B3LYP density functional theory was employed with various basis sets to calculate some structural and electronic properties for this system. The calculations include the bond length and angles between atoms. And some electronic properties of the studied compound were investigated include the total energy, electronic states, electron affinity, chemical hardness, softness, electrophilic index and amount of charge transfer. The results show that 6–31G (d, p) level of theory gave good agreement values of geometrical parameters in compared with experimental data, and few amount of charge was transfer in this system

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Article: Download PDF   DOI : 10.36106/ijar  

Cite This Article:

Musa Kadhim Mohsin Al-Oujani / Structural and Electronic Properties of Donor- Acceptor Molecular System: Dft Calculations / Indian Journal of Applied Research, Vol.3, Issue.10 October 2013

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