Abstract
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.
Keywords
Publication details
- DOI
- 10.24200/squjs.vol21iss2pp89-101
- Journal
- Sultan Qaboos University Journal for Science, 21(2), 89
- Publisher
- Sultan Qaboos University
- Open access
- Gold open access
- License
- CC BY 4.0
Cite this article
APA 7
Khan, M. F., Bin Rashid, R., Islam, S. M., & Rashid, M. 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, 21(2), 89. https://doi.org/10.24200/squjs.vol21iss2pp89-101
MLA 9
Khan, Mohammad Firoz, 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. https://doi.org/10.24200/squjs.vol21iss2pp89-101.
Chicago (author–date)
Khan, Mohammad Firoz, Ridwan Bin Rashid, Shahidul M. Islam, and Mohammad A Rashid. 2016. "Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole." Sultan Qaboos University Journal for Science 21 (2): 89. https://doi.org/10.24200/squjs.vol21iss2pp89-101.
Harvard
Khan, M. F., Bin Rashid, R., Islam, S. M. and Rashid, M. 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, 21(2), pp. 89. doi:10.24200/squjs.vol21iss2pp89-101.
Vancouver
Khan MF, Bin Rashid R, Islam SM, Rashid MA. Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole. Sultan Qaboos University Journal for Science. 2016;21(2):89. doi:10.24200/squjs.vol21iss2pp89-101
IEEE
M. F. Khan, R. Bin Rashid, S. M. Islam, and M. A. Rashid, "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, 2016, doi: 10.24200/squjs.vol21iss2pp89-101.