Theoretical studies of molecular structure, spectroscopic, electronic and NLO investigations of Oxamyl


Eşme A.

Other, pp.99-115, 2017

  • Publication Type: Other Publication / Other
  • Publication Date: 2017
  • Page Numbers: pp.99-115

Abstract

The optimized geometrical structures, harmonic vibrational wavenumbers, the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, the electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), molecular surfaces, and nonlinear optical (NLO) parameters [mean polarizability < >, the anisotropy of the polarizability á∆αñ, and the mean first‒order hyperpolarizability < >] of oxamyl [N,N‒dimethyl‒2‒methylcarbamoyloxymino‒2‒(methylthio) acetamide] been investigated by the Hartree‒Fock (HF) and Density Functional Theory (DFT) using B3LYP functional with 6‒311++G(d,p) basis set.