Molecular Structure, NMR, FMO, MEP and NBO Analysis of ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations
Journal Title: Chemical Methodologies - Year 2017, Vol 1, Issue 1
Abstract
n the present work, for the first time the quantum calculations of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate are evaluated using the HF and B3LYP methods with 6-311++G** basis set. The geometry of the title compound was optimized by B3LYP/6-311++G** level of theory. The theoretical 1H and 13C NMR chemical shift values of the title compound are calculated and compared with the experimental results. The computed data are in good agreement with the experimental data. Frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), energy gap between HOMO and LUMO, electronic properties, thermodynamic parameters, natural charges distribution (NBO charges) and NBO analysis were investigated by theoretical calculations. In the present work, for the first time the quantum calculations of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate are evaluated using the HF and B3LYP methods with 6-311++G** basis set. The geometry of the title compound was optimized by B3LYP/6-311++G** level of theory. The theoretical 1H and 13C NMR chemical shift values of the title compound are calculated and compared with the experimental results. The computed data are in good agreement with the experimental data. Frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), energy gap between HOMO and LUMO, electronic properties, thermodynamic parameters, natural charges distribution (NBO charges) and NBO analysis were investigated by theoretical calculations.
Authors and Affiliations
Prof. Dr. Ali Ramazani, Masoome Sheikhi, Hooriye Yahyaei
Keywords
Related Articles
- EP ID EP252617
- DOI 10.22631/chemm.2017.95510.1006
- Views 119
- Downloads 0
Conductance and FTIR Spectroscopic Study of Triple-ion Formation of Tetrabutylphosphonium Methanesulfonate in Methylamine Solution
Triple-ion formation of tetrabutylphosphonium methanesulfonate [Bu4PCH3SO3] in methylamine solution has been reported quantitatively by conductometric study, and the observation has evident from the qualitative analysis...
Auto-combustion Preparation and Characterization of BaFe2O4 Nanostructures by Using Lemon Juice as Fuel
In this work, barium monoferrite nanoparticles have been successfully synthesized via a simple sol-gel auto-combustion method. The synthesis was based on the reaction between Ba(NO3)2 andFe(NO3)3 in aqueous medium, in pr...
The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method
The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl2) molecule. The interaction of COCl2 from O, C and Cl sites on the surface of Ga12N12 is inve...
Removal of Methylene Blue from Aqueous Solutions using Nano-Magnetic Adsorbent Based on Zinc-Doped Cobalt Ferrite
In this study, Zn-substituted cobalt ferrite nanoparticles (CoFe1.9Zn0.1O4, CFZ) were successfully synthesized via a combined EDTA-citrate sol-gel process. The synthesized CoFe1.9Zn0.1O4 nanoparticles were characterized...
A Simple and Sensitive Method for the Ultra Trace Determination of Potential Genotoxic Impurities in Abacavir Sulfate by LC-MS
A new LC-MS based method was developed to detect three potential genotoxic impurities namely, N',N'''-(4,6-dichloropyrimidine-2,5-diyl)bis[N,N-dimethyl(imidoformamide)]} (Impurity-I), {N-(2-amino-4-chloro-6-{[(1S,2R)-2-(...