Synthesis, Molecular Structure and Quantum Chemical Computational Interpretations on (E)-N’- (3, 4-Dimethoxy benzylidene)-Nicotinohydrazide Monohydrate by DFT-B3LYP and M02-2X level of Calculations; A Comparative Study
Govindarasu K, Kavitha E, Sundaraganesan N, Suresh M, Syed Ali Padusha M,
The solitary crystal of proficient novel Hydrazone derivative (E)-N’-(3,4-Dimethoxybenzylidene)-nicotinohydrazide monohydrate DMBNH∙H2O crystal has been grown, the growned crystal has been characterized through FTIR (4000-400 cm-1), FT-Raman (3500-50 cm-1), UV-Visible (200-800 nm) and single-crystal X-ray diffraction techniques. X-ray diffraction analysis indicates that DMBNH∙H2O crystallizes in monoclinic system with P21/n space group and the calculated lattice constants are a = 4.9128 Å, b = 25.137 Å, c = 12.2950 Å, α= γ= 90° and β = 96.513°. Density functional (DFT) calculations continues to be performed for title compound through DFT- B3LYP/ M06-2X level regarding theories making use of 6-31G(d,p) basis set utilizing Gaussian09 software. The geometry of the structure was optimized without any symmetry constraints using the DFT-B3LYP/ M06-2X with 6–31G(d,p) levels of calculations. The targeted interpretation of the vibrational spectra intended to the basis of calculated potential energy distribution matrix (PED) utilizing VEDA program. The assignments are based on the experimental IR and Raman spectra and apparently predicted IR and Raman spectra by DFT-B3LYP and M02-2X level of calculations acquire been proposed. The empiric vibrational wavenumbers were compared with the calculated results. Steadiness of the molecule emerging from hyperconjugative associations and charge delocalization was concentrated on utilizing natural bond orbital analysis. The outcomes demonstrate that adjustment in electron density in the σ∗ and π∗ antibonding orbitals and E2 energies affirm the event of intramolecular charge exchange inside of the molecule. The lowering of HOMO and LUMO energy gap appears to be the cause for its enhanced charge transfer interactions. The first order hyperpolarizability (β0) and related properties (β, α0 and ∆α) of DMBNH∙H2O were calculated. The thermodynamic functions of the title compound were also performed by B3LYP and M06-2X with basis set 6-31G(d,p) using Thermo.pl software. Accordingly, the exhibitions of the B3LYP system with of the forecast of the wavenumbers inside of the molecule were close.