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Spectral analysis and quantum chemical calculations of 4-(2-keto-1 -benzimidazolinyl) piperidine | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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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 Devi

In 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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