Models & Optimisation and Mathematical Analysis Journal
Volume 9, Numéro 1, Pages 6-11
2021-12-31
Molecular Structure, Nbo Analysis Nlo Of Iodo -4-oxo-4h Chromene-3 Carbaldehyde Using Density Functional Theory
Authors : Soualmi Saida .
Abstract
The first objective of this computational work is to determine the optimized geometry of Iodo -4-Oxo-4H Chromene-3 Carbaldehyde C10H5IO3. The optimized structural parameters such as the lengths and angles of the bonds were determined by the B3LYP density functional model with Lan L2DZ basis set by Gaussian program 09. The optimized structural parameters calculated by density functional theory (DFT) were compared with the results of X-ray diffraction in the literature. The second objective is natural bond orbital (NBO) analysis which provides an efficient method to study the stability of the molecule. The dipole moment (μ), molecular electrostatic potential (MEP), frontier orbital energy gap was illustrated. Nonlinear Optical Effects (NLO) properties related to polarizability and hyperpolarizability was also discussed.
Keywords
Density Functional Theory; NBO; electrostatic potential, NLO.
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