Open AccessComputational Design, Spectral, NBO, DOS, Bioactivity Evaluation, ADMET Analysis, Third-Order non-linear Optical and Quantum Chemical Investigations on Hydrogen Bonded Novel Organic Molecular Complex of 4-[Bis[2-(acetyloxy)ethyl]amino]benzaldehyde (4B2AEAB) Derivatives for Opto-Electronic Applications
Author(s) -
Ashutosh Kumar,
Anil K. Mishra
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22838
Subject(s) - hyperpolarizability , chemistry , natural bond orbital , fukui function , computational chemistry , chemical shift , mulliken population analysis , basis set , density functional theory , polarizable continuum model , solvent effects , polarizability , molecule , solvent , electrophile , organic chemistry , catalysis
In this paper, the authors reported a theoretical investigation on molecular structure, geometryoptimization, global and local chemical reactivity descriptors calculations, NBO study, DOS,non-linear optical behaviour and vibrational wavenumbers of the novel 4-[bis[2-(acetyloxy)ethyl]amino]benzaldehyde (4B2AEAB) were carried out by DFT (B3LYP and B3PW91)methods with 6-31+G (d, p) basis set in water solvent. The calculated vibrational wavenumbers arefound to be in good agreement with experimental FT-IR spectra and PED analysis using GaussView5.0 and VEDA 4 program. The UV-Vis absorption spectrum of 4B2AEAB was calculated by usingTD-DFT/B3LYP/6-31+G(d,p) in gas phase, water, CHCl3, DMSO and CH2Cl2 solvents using CPCMmodel and λmax in range of 354.16, 341.35, 343.74, 342.18 and 342.64 nm, respectively. The density ofstate (DOS spectrum) of the compound in term of HOMOs and LUMOs and MESP were calculatedand analyzed. The temperature effects on the thermodynamic properties are also discussed. Thecalculated 1H NMR and 13C NMR chemical shift using GIAO method and solvent effect are investigatedby B3LYP/6-31+G(d,p) in gas phase, chloroform, water, DMSO and CH2Cl2 solvents and correlatewith experimental chemical shifts. The dipole moment, polarizability and the first statichyperpolarizability values show that the 4B2AEAB molecule is active non-linear optical (NLO)material. The nucleophilic and electrophilic reactive sites in the 4B2AEAB and its derivatives wereanalyzed by Fukui function analysis using Mulliken charge. The charge transfer, conjugative interactionsand delocalization of electron density are analyzed by natural bond orbital (NBO) analysis. Thebiological properties and ADMET study of 4B2AEAB and its derivatives are also discussed.