Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

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 g...

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Bibliographic Details
Main Authors: Mohammad Firoz Khan, Ridwan Bin Rashid, Shahidul M. Islam, Mohammad A. Rashid
Format: Article
Language:English
Published: Sultan Qaboos University 2016-12-01
Series:Sultan Qaboos University Journal for Science
Subjects:
2-Methylimidazole
Solvation free energy
Dipole moment
Polarizability
Solvation model.
Online Access:https://journals.squ.edu.om/index.php/squjs/article/view/464

Internet

https://journals.squ.edu.om/index.php/squjs/article/view/464

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