Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane
Joint Authors
Muhammad, Saja Majid
Abd al-Jalil, Haydar M.
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 25, Issue 3 (30 Sep. 2017), pp.1088-1097, 10 p.
Publisher
Publication Date
2017-09-30
Country of Publication
Iraq
No. of Pages
10
Main Subjects
Abstract EN
This work reports a theoretical study to investigate the best geometric optimization and electronic structure for cyclopentane and di-cyclopentane molecules by using density functional theory (DFT) at B3LYP level with basis set 6-31G.
Cyclopentane molecule is original molecule before replacing the carbon atoms by nitrogen and oxygen atoms.
The effect of substitute on cyclopentane and di- cyclopentane molecules discussed based on the calculate of optimization parameters and the electronic properties.
The electronic properties which included total energy, energy gap, ionization potential, electronic affinity, chemical potential, hardness, charge transfer, softness, electronegativity and electrophilicity, have been found with varying differences for each molecule.
In this work we found some of these properties (energy gap, total energy and hardness) increasing after replacing C atom by N and O atoms and (C4H5N) considered from insulation materials and more hardness than studied molecules because it has larger magnitude from energy gap and hardness, in addition to this molecule less affinity with the physical medium, while (C8H5NO) more affinity with the physical medium that makes it more stability comparing with other molecules.
Calculations are carried out by employing the Gaussian 09 package of program.
American Psychological Association (APA)
Abd al-Jalil, Haydar M.& Muhammad, Saja Majid. 2017. Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 25, no. 3, pp.1088-1097.
https://search.emarefa.net/detail/BIM-1140841
Modern Language Association (MLA)
Abd al-Jalil, Haydar M.& Muhammad, Saja Majid. Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 25, no. 3 (2017), pp.1088-1097.
https://search.emarefa.net/detail/BIM-1140841
American Medical Association (AMA)
Abd al-Jalil, Haydar M.& Muhammad, Saja Majid. Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane. Journal of Babylon University : Journal of Applied and Pure Sciences. 2017. Vol. 25, no. 3, pp.1088-1097.
https://search.emarefa.net/detail/BIM-1140841
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 1097
Record ID
BIM-1140841