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Study of the effect of methyl and hydroxyl subgroups on the electronic structure of biphenyl molecule
Author
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 26, Issue 1 (31 Jan. 2018), pp.201-208, 8 p.
Publisher
Publication Date
2018-01-31
Country of Publication
Iraq
No. of Pages
8
Main Subjects
Abstract EN
Theoretical study of the effect of methyl and hydroxyl subgroups on the electronic structure of biphenyl molecule was performed using DFT with B3LYP/6-31G(d, p)basis set.
The optimized structures, total energies, energy gaps, electrochemical hardness, Fermi level, molecular symmetry, dipole moment, dipole polarizability and the infrared spectrum frequencies were calculated.
The results showed that the total energy of the two groups of molecules is independent on the position of the subgroup in the molecule but depends only on the number of the added subgroups.
On the other hand, the energy gap, Fermi level and the electrochemical hardness are varied with the position of the added subgroups.
American Psychological Association (APA)
Isa, Haydar O.. 2018. Study of the effect of methyl and hydroxyl subgroups on the electronic structure of biphenyl molecule. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 26, no. 1, pp.201-208.
https://search.emarefa.net/detail/BIM-1134949
Modern Language Association (MLA)
Isa, Haydar O.. Study of the effect of methyl and hydroxyl subgroups on the electronic structure of biphenyl molecule. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 26, no. 1 (2018), pp.201-208.
https://search.emarefa.net/detail/BIM-1134949
American Medical Association (AMA)
Isa, Haydar O.. Study of the effect of methyl and hydroxyl subgroups on the electronic structure of biphenyl molecule. Journal of Babylon University : Journal of Applied and Pure Sciences. 2018. Vol. 26, no. 1, pp.201-208.
https://search.emarefa.net/detail/BIM-1134949
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 208
Record ID
BIM-1134949