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- W2197796211 abstract "AbstractAmpicillin 6[D (−) α-amino-phenyl-acetamido] penicillanic acid (AMP) is a β-lactam antibiotic that is active against both gram-positive and gram-negative. Due to industrial and biological importance of β-lactam antibiotics, an extensive quantum chemical study on AMP was carried out. The theoretical ground-state geometry and electronic structure of AMP are optimised by the DFT/B3LYP/6-311++G(d,p) method and compared with those of the crystal data. Four conformers have been found by potential energy surface scan. Among them, the geometry of the conformer-IV matches well with the experimental value, so we proceed with it. Natural bond orbital analysis has been used to analyse the stability of the molecule arising from hyperconjugative interactions and charge delocalisation. HOMO and LUMO have been plotted and analysed in order to describe the chemical reactivity of the molecule. MEP for these conformers shows that the negative potential is visualised over the O41 atom of C=O group of the molecule. Mo..." @default.
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- W2197796211 date "2015-10-27" @default.
- W2197796211 modified "2023-10-17" @default.
- W2197796211 title "A computational study on molecular structure, multiple interactions, chemical reactivity and molecular docking studies on 6[D (−) α-amino-phenyl-acetamido] penicillanic acid (ampicillin)" @default.
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- W2197796211 doi "https://doi.org/10.1080/08927022.2015.1089996" @default.
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