Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine

Abstract

The Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

“…Literature survey revealed that the DFT has a great accuracy in reproducing the experimental values of geometry, vibrational frequency, electronic absorption spectra, etc. [16,17].…”

Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

“…[15][16][17][18][19] In this paper, we report the synthesis, characterization and crystal structure of the compound 3-(2-Mercaptopyridine)phthalonitrile as well as the theoretical studies on it by using the HF/6-31G(d) and DFT/B3LYP/6-31G(d) methods. The properties of the structural geometry, molecular electrostatic potential (MEP), thermodynamic properties and nonlinear optical properties for the title compound at the B3LYP/6-31G(d) level were studied.…”

Influence of ZnO nanostructures in liquid crystal interfaces for bistable switching applications

“…Many imperative chemicals and physical properties of biological systems can be predicted by various computational techniques [38,39]. In recent years, density functional theory (DFT) with a better exchange-correlation functional has made it possible to calculate many molecular properties with comparable accuracies to traditional correlated ab initio methods [40]. Literature survey also reveals that the DFT has a greater accuracy in reproducing the experimental results [41][42][43][44][45].…”