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A Theoretical Study of Aniline and Nitrobenzene by Computational Overview

Ajoy Kumer, Boshir Ahmed, Md Arfat Sharif, Abdullah Al-Mamun

Asian Journal of Physical and Chemical Sciences · pp. 1–12 · Published 23 Dec 2017

10.9734/AJOPACS/2017/38092

Abstract

Computational chemistry is used as computer programming to solve real problems in chemical, pharmaceutical, biotechnological and material science. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. For the calculation using molecular mechanics by Gaussian 09, two basis set such as Molecular mechanics (Mm+) and Parameterized Model number 3 (PM3) and quantum mechanics such as Density functional theory (DFT) with (WB97XD) and Hybrid functional (HF) are used to make the profile on the physical properties such as total energy, binding energy, hydration energy, dipole moment, heat of formation and energies for Highest occupied molecular orbital (HOMO) and Lowest unoccupied molecular orbital ((LUMO). Nitrobenzene and aniline were tested in two basis set of DFT and HF to make the profile on the physical properties. These physical properties are the theoretical agreement of physical properties to safe the time and chemical in laboratory.

Gaussian 09 HOMU LUMO DFT HF

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