Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory
  • Author(s): Prem Kumar Singh
  • Paper ID: 1703011
  • Page: 224-228
  • Published Date: 29-02-2020
  • Published In: Iconic Research And Engineering Journals
  • Publisher: IRE Journals
  • e-ISSN: 2456-8880
  • Volume/Issue: Volume 3 Issue 8 February-2020
Abstract

The quantum chemical study of 2-methyl-3-[(2-methylphenyl) carbamoyl]phenyl acetate (2M3PA)have been studied in ground and first excited state using DFT method employing B3LYP/6-311++G(d,p) level of theory. Quantum chemical calculations of geometrical structure optimized parameter and molecular electrostatic potential surface (MESP) has been calculated by using DFT method. The highest occupied molecular orbital and lowest unoccupied molecular orbital has also been calculated by DFT method.

Keywords

DFT, Optimize geometry, Electronic property

Citations

IRE Journals:
Prem Kumar Singh "Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory" Iconic Research And Engineering Journals Volume 3 Issue 8 2020 Page 224-228

IEEE:
Prem Kumar Singh "Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory" Iconic Research And Engineering Journals, 3(8)