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Computational study of geometry, solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties of 2-methylimidazole
Other Title(s)
الدراسة النظرية للتركيب الهندسي، و الطاقة الحرة للإذابة، و العزم القطبي، و الاستقطاب، و الخصائص ل 2-ميثيل ايميدازول
Joint Authors
Khan, Muhammad Fayruz
Bin Rashid, Radwan
Islam, Shahidul M.
Rashid, Muhammad A.
Source
Sultan Qaboos University Journal for Science
Issue
Vol. 21, Issue 2 (31 Dec. 2016), pp.89-101, 13 p.
Publisher
Sultan Qaboos University College of Science
Publication Date
2016-12-31
Country of Publication
Oman
No. of Pages
13
Main Subjects
Abstract EN
Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO) energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index) of 2-methylimidazole.
B3LYP/6-31G(d,p) level of theory was used to optimize the structure both in the gas phase and in solution.
The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD) in four solvent systems, namely water, dimethylsulfoxide (DMSO), n-octanol and chloroform.
The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2)-N(1), C(4)-C(5) and N(1)-H(7) bond lengths and N(1)-C(5)-C(4) bond angle.
The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents.
Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness.
These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.
American Psychological Association (APA)
Khan, Muhammad Fayruz& Bin Rashid, Radwan& Islam, Shahidul M.& Rashid, Muhammad A.. 2016. Computational study of geometry, solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties of 2-methylimidazole. Sultan Qaboos University Journal for Science،Vol. 21, no. 2, pp.89-101.
https://search.emarefa.net/detail/BIM-720680
Modern Language Association (MLA)
Khan, Muhammad Fayruz…[et al.]. Computational study of geometry, solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties of 2-methylimidazole. Sultan Qaboos University Journal for Science Vol. 21, no. 2 (2016), pp.89-101.
https://search.emarefa.net/detail/BIM-720680
American Medical Association (AMA)
Khan, Muhammad Fayruz& Bin Rashid, Radwan& Islam, Shahidul M.& Rashid, Muhammad A.. Computational study of geometry, solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties of 2-methylimidazole. Sultan Qaboos University Journal for Science. 2016. Vol. 21, no. 2, pp.89-101.
https://search.emarefa.net/detail/BIM-720680
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 100-101
Record ID
BIM-720680