We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
GEOMETRY STRUCTURES AND ELECTRONIC PROPERTIES ON 2,2- DIMENTHYL-N-(PHENYLSULFONYL)ACETAMIDE USING DENSITY FUNCTIONAL THEORY.
- Authors
WANG, S. M.; TOH, P. L.
- Abstract
2,2-Dimenthyl-N-(phenylsulfonyl)acetamide, C 10 H 13 NO3 S is one of the derivatives of sulfonamide drugs, which is used to 10 13 3 treat tuberculosis, urinary tract infection, and acts as anti-microbial agent. In this study, the focus is on the computational and theoretical study of C 10 H 13 NO3 S by using a Density Functional Theory (DFT) method as the main quantum mechanics computational technique to investigate and analyze the geometry and electronic structures of C 10 H 13 NO3 S. 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 C 10 H13 NO3 S molecular system were also included and discussed in this study.
- Subjects
ACETAMIDE; DENSITY functional theory; CRYSTAL structure; MOLECULAR structure; SULFONAMIDE drugs
- Publication
i-Manager's Journal on Material Science, 2018, Vol 6, Issue 2, p1
- ISSN
2347-2235
- Publication type
Article
- DOI
10.26634/jms.6.2.14644