Synthesis, Spectroscopic Characterization, Computational Exploration of 6-(2-(2, 4-Dinitrophenylhydrazano)-Tetrahydro-2 Thioxopyrimidin-4(1h)-one

Kalaiarasi, N.; Manivarman, S.

doi:10.13005/ojc/330136

Cited by 5 publications

(2 citation statements)

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“…Several articles employed the PM3 method in medicinal chemistry research. [ 22 ] The optimized geometries calculated by PM3 were used as strategy to obtain N-Acylhydrazone using the HyperChem 8.0.10 software is represented in Figure1, and the data listed in table 1 showed the highest atomic charge of all NAH derivatives IX-XII. Studies of the stable structures can form a strategy to rationalize important aspects of medicinal compounds.…”

Section: Computational Studiesmentioning

confidence: 99%

“…This observation motivated the definition of the Mulliken electronegativity. [29] The physicochemical properties of molecules, such as their lipophilicities and polar surface areas (PSAs) play important roles in determining biological responses and are commonly used to study the structure-activity relationships of bioactive molecules in medicinal chemistry. [30,31] The results showed that derivative XII has a high value for Dipole moment, shown in table 3, 5.544 Debye.…”

Section: μ = -(Ip + Ea)/2mentioning

confidence: 99%

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Synthesis, Characterization and computational study of N-Acylhydrazone derivatives.

Alrubaie

2021

Egypt. J. Chem.

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The N-Acylhydrazone of benzoic acid and their derivatives are important intermediates in organic synthesis and have widespread applications in the medicinal industry. The N-Acylhydrazone was prepared through the condensing the phenyl hydrazide derivatives which prepared from phenylmethyl ester, with benzaldehyde and then identified by physicochemical properties and spectral analysis; FT-IR and 1 HNMR. Computation calculations studies by using Semi-empirical-PM3 method through a molecular structure with optimized geometry showed that there is a high correlation between dipole moment, Electron affinity (EA), ionization potential (IP), electronegativity, ClogP and hardness. To Proof, the stability of N-Acylhydrazone derivatives by using Molecular orbital calculations supported a full description of the orbitals and the contributions of individual atoms. Highest occupied molecular orbital/lowest unoccupied molecular orbital energies and structures are demonstrated, calculation atomic charge and molecular electrostatic potential. Through the data obtained from the computational chemistry program, Hyper Chem 8, we were able to demonstrate that the N-acylhydrazone derivatives have a close values and within the limits of stability.

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Section: Computational Studiesmentioning

confidence: 99%