2021
DOI: 10.1016/j.molstruc.2021.130594
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Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach

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Cited by 20 publications
(9 citation statements)
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“…Chemical reactivity parameters are frequently employed to understand the mechanism of any molecular reaction pathway and its electronic properties. 72 The FMOs including the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) influence the molecular reactivity of the isomers. The degree of interaction between FMOs is determined by the energy gap.…”
Section: Energy Decomposition Analysismentioning
confidence: 99%
“…Chemical reactivity parameters are frequently employed to understand the mechanism of any molecular reaction pathway and its electronic properties. 72 The FMOs including the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) influence the molecular reactivity of the isomers. The degree of interaction between FMOs is determined by the energy gap.…”
Section: Energy Decomposition Analysismentioning
confidence: 99%
“…MEP diagram is essential for researchers looking into the physicochemical characteristics of molecules since it shows the molecule size, shape, and negative, positive, and natural electrostatic potentials [61]. It was used to figure out where nucleophilic and electrophilic attacks will most likely [62]. At each given r (x, y, z) point, MEP V( r ) is defined as the energy of the interaction between a positive test charge (a proton) and the electric charge generated by the molecule's electrons and nuclei, and it can be calculated via Equation (6).…”
Section: Molecular Electrostatic Potential (Mep) and Density Of State...mentioning
confidence: 99%
“…The same molecule can be in different positions at room temperature [24]. As a result, conformation analysis was used in this section of our study to determine the lowest energy structure of the title structure at room temperature using the initial structure B3LYP/6-311++G(d, p).…”
Section: Conformational Studiesmentioning
confidence: 99%