Geometry Structures and Electronic Properties on 2,2-Dimenthyl-N-(phenylsulfonyl)acetamide using Density Functional Theory

Volume 6 Issue 2 July - September 2018

Research Paper

Geometry Structures and Electronic Properties on 2,2-Dimenthyl-N-(phenylsulfonyl)acetamide using Density Functional Theory

S. M. Wang*, P. L. Toh**

* PG Scholar, Engineering Science, University Tunku Abdul Rahman, Malaysia.

** Assistant Professor, Faculty of Engineering and Green Technology, Universiti Tunku Abdul Rahman, Malaysia.

Wang, S.M., and Toh, P.L. (2018). Geometry Structures and Electronic Properties on 2,2-Dimenthyl-N-(Phenylsulfonyl)Acetamide Using Density Functional Theory. i-manager’s Journal on Material Science, 6(2), 1-7. https://doi.org/10.26634/jms.6.2.14644

Abstract

2,2-Dimenthyl-N-(phenylsulfonyl)acetamide, C10H13NO3S is one of the derivative of sulfonamide drugs, which uses to treat tuberculosis, urinary tract infection and act as anti-microbial agent. In this study, the focus is on the computational and theoretical study of C10H13NO3S by using a Density Functional Theory (DFT) method as our main quantum mechanics computational technique to investigate and analyze the geometry and electronic structures of C10H13NO3S. All DFT simulations were carried out using Quantum Espresso and Gaussian 09 program packages. From the computed results, the lattice parameters (a, b, c, and β), geometrical parameters (bond distances, bond angles, and dihedral angles), electronic structures (total energies, dipole moments, HOMO-LUMO energy gaps, and others) of C10H13NO3S molecular system were also included and discussed in this study.