El Gabaly, S., Youssif, G., Bayoumy, A., Ezzat, H., Elhaes, H., Refaat, A., Ibrahim, M. (2019). Modeling The Effect of Functional Groups on The Electronic Properties of Benzene; Pyridine and Pyrimidine. test, 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019), 1-11. doi: 10.21608/ejchem.2019.12903.1807
Shimaa G. El Gabaly; Gehan M. Youssif; Ahmed M. Bayoumy; Hend Ezzat; Hanan Elhaes; Ahmed Refaat; Medhat Ibrahim. "Modeling The Effect of Functional Groups on The Electronic Properties of Benzene; Pyridine and Pyrimidine". test, 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019, 2019, 1-11. doi: 10.21608/ejchem.2019.12903.1807
El Gabaly, S., Youssif, G., Bayoumy, A., Ezzat, H., Elhaes, H., Refaat, A., Ibrahim, M. (2019). 'Modeling The Effect of Functional Groups on The Electronic Properties of Benzene; Pyridine and Pyrimidine', test, 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019), pp. 1-11. doi: 10.21608/ejchem.2019.12903.1807
El Gabaly, S., Youssif, G., Bayoumy, A., Ezzat, H., Elhaes, H., Refaat, A., Ibrahim, M. Modeling The Effect of Functional Groups on The Electronic Properties of Benzene; Pyridine and Pyrimidine. test, 2019; 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019): 1-11. doi: 10.21608/ejchem.2019.12903.1807

Modeling The Effect of Functional Groups on The Electronic Properties of Benzene; Pyridine and Pyrimidine

Egyptian Journal of Chemistry
Article 2, Volume 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019, July 2019, Pages 1-11    PDF (2.08 M)
Document Type: Original Article
DOI: 10.21608/ejchem.2019.12903.1807
Authors
Shimaa G. El Gabaly1; Gehan M. Youssif2; Ahmed M. Bayoumy3; Hend Ezzat4; Hanan Elhaes2; Ahmed Refaat5; Medhat Ibrahim* 5
1Cairo Higher Institute for Engineering, Computer Science and Management
2Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, Cairo, Egypt.
3Physics Department, Biophysics Branch, Faculty of Science, Ain Shams University, 11566, Cairo, Egypt
4National Research Institute of Astronomy and Geophysics (NRIAG), Helwan, Cairo, Egypt
5Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
Abstract
Molecular modeling at B3LYP/6-31G (d, p) level is utilized to studying the effect of some functional groups on the electronic properties of aromatic compounds such as benzene and heterocyclic aromatic compounds as pyridine and pyrimidine. Proposed compounds are conducted to study the effect of functional groups such as CHO, OH, Br, CH3 and NH2. Results are discussed in terms, the total dipole moment TDM and band gap energy ΔE are calculated for all structures. Also, electrostatic potentials ESPs are calculated for all model molecules as contour which obtained that there is a change in the negativity and hence in the reactivity of studied models. Furthermore, bond length and bond angle are also calculated. Functional groups show the ability to change the electronic properties of the studied organic structures.
Keywords
Benzene; Pyridine; Pyrimidine; B3LYP/6-31G (d, p) and ESP
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