In the study of compound ‘2-chloro-N-(p-tolyl)propanamide’, which has been analyzed and studied with Density function method in combination of DFT/B3LYP method with basis set 6-311++G(d, p). This compound of propanamide family exhibits many biological activities and hence it is relevant to study. The Electronic properties related to molecule calculated by ‘frontier molecular orbitals’. The vibrational analysis for the compound performed at [B3LYP/6-311++G(d, p)] standard to study the various prominent vibrational modes for different atomic groups at respective frequencies. The DFT calculations provide optimized parameters which are helpful for information like bond length, dihedral angle, bond angel etc. The calculated reactivity parameters (global & local reactivity descriptors) of compound such as chemical potential, global softness, global hardness, Fukui function, local softness & electrophilicity indices etc. suggested about to electrophilic and nucleophilic sites. This holistic approach provides further details of compound for several utilities and pharmacological study and use
To investigate the structural, spectroscopic, pharmaceutical, and environmental significance of (5)-methyl-(2)-oxo-(1,3)-thiazolidine-(4)-carboxylic acid (5M2OT4CA), a high-quality single crystal was successfully grown from an aqueous medium at room temperature using the slow evaporation method. The observed spectral f...
A. Suvitha, N. Maharani, Gangasandra N. Kumaraswamy et al.· Journal of Computational Bio...· 0 citations
Theoretical investigation of title N-ethylacetanilide compound is carried out using density functional theory (DFT) and ab initio Hartree Fock (HF) with the B3LYP/6-31+G(d,p) level of theory. Molecular geometries, including bond lengths and bond angles, for the most optimized structure are calculated at both the HF and...
A. Ertürk, Türker Akkoyunlu, Ü. Erdem et al.· Uluslararası Muhendislik Ara...· 0 citations
(E)-N-(4-methoxybenzylidene)-2-(1H-imidazol-4-yl)et
hanamine (HA) has been synthesized and characterized
using spectral studies including UV-Visible, FT-IR and
NMR spectra. The optimized structure of HA is
computationally constructed and theoretically studied
using Gaussian 03 with the Density Functional Theory
(DFT) m...
Mithina R., V. P.· Research journal of chemistr...· 0 citations
The influence of LiH on nNH3BH3 (n = 1, 2) complexes is investigated using quantum chemical analysis, employing various density functional theory (DFT), along with MP2 calculations, complemented by DLPNO-CCSD(T) benchmark calculations, to describe their potential energy surfaces and intermolecular interactions. This pr...
Krishna, L. K. Saini, Mukesh Pandey· Physical Chemistry, Chemical...· 0 citations
The results demonstrate that the EPBM compound possesses both theoretical and biologically significant properties, providing an important basis for future experimental studies aimed at the treatment of diabetes-related diseases.
Efdal Çimen· Karadeniz Fen Bilimleri Derg...· 0 citations
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