Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Spectral analysis and quantum chemical calculations of 4-(2-keto-1 -benzimidazolinyl) piperidine
Author(s): M.Boopathi, P. Udhayakala, G. R. Ramkumaar and T. S. Renuga DeviIn the present study, we have compared the experimentally observed spectral data FT-IR and FT-Raman of the title compound 4-(2-Keto-1-benzimidazolinyl) piperidine (KBP) with the spectral data obtained by DFT/B3LYP method using 6-311++G(d,p) basis set. 1H and 13C NMR chemical shifts were calculated by using gauge including atomic orbital (GIAO) method and compared with experimental data obtained. The electrophilic and nucleophilic reactivity regions were shown using a molecular electrostatic potential (MEP) map. From the frontier molecular orbital energies (HOMO-LUMO), global reactivity descriptors have been derived. Local reactivity descriptor such as Fukui functions were calculated to explain the reactivity site of the atoms within the molecule.
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Citations : 15261
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