TITLE

Simulation of the structures and calculation of IR Spectra of (22 s,23 s)-Homobrassinolide conformers

AUTHOR(S)
Andrianov, V.; Korolevich, M.
PUB. DATE
July 2012
SOURCE
Journal of Applied Spectroscopy;Jul2012, Vol. 79 Issue 3, p344
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Frequencies and intensities of normal vibrations of (22 S,23 S)-homobrassinolide, a biologically active representative of steroidal phytohormones, were calculated within the framework of an original approach that combined a classical analysis of normal vibrations by a molecular mechanics method with a quantum-chemical estimation of absolute intensities. Two molecular structures with different side-chain conformations were considered. The molecular IR absorption bands in the range 1500-900 cm were interpreted for the first time and the influence of the side-chain conformation on the IR spectrum was analyzed based on a comparison of the experimental and calculated spectra.
ACCESSION #
79824122

 

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