Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
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Abstract
FTIR Spectra and Vibrational Spectroscopy of Lantadene A
Author(s): Apoorva Dwivedi, Shamoon.A.Siddiqui,Namita Misra, Kanwal Raj, Onkar Prasad, Leena Sinha, Neeraj MisraThe molecular geometry and vibrational frequencies of Lantadene A in the ground state have been calculated by Semi-empirical AM1 and PM3 parametrizations. Semi-empirical methods can produce reasonable results on relatively large molecules (near 100s of atoms) in a reasonable amount of time. The experimental frequencies of Lantadene A and the frequencies calculated by AM1 and PM3 methods are nearly the same. Quantum chemical calculations have been carried out to understand the dynamical behaviour of the bioactive molecule Lantadene A.
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