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Title: Chiroptical spectroscopic properties of natural T-muurolols: A DFT and TD-DFT study
Authors: Gou, Gao-Zhang
Bo, Zhou
Shi, Ling
Xu, Shi-Juan
Yan, He-Ping
Liu, Wei
Mang, Chao-Yong
Keywords: Theoretical chemistry;Optical activity;Density functional calculations;Circular dichroism;Cotton effect;Sesquiterpenes;T-Muurolol
Issue Date: 17-Aug-2015
Publisher: NISCAIR-CSIR, India
Abstract: The optical rotation (OR) values, vibrational circular dichroism (VCD), and electronic circular dichroism (ECD) spectra of a series of newly discovered bioactive molecules, (−)-T-muurolol A~D, have been calculated using the gradient-corrected density functional theory method. The vibrational and transition modes of molecular chirality are explored in terms of their microscopic origin. OR analysis indicates that optical rotation values are regulated by hydroxyl substitution. The sum of vibrational rotation strength (Rj) ΣRj and electric rotatory strength (Re) ΣRe has been used to estimate the OR magnitudes symbol marked on the left and right hand. Vibrations occurring on the chiral skeleton may cause strong absorption in VCD spectra; VCD spectra are thus the spectral response occurring as a result of deformation vibrations on the chiral carbon skeleton. The highest-energy negative Cotton effect is caused by σ→π* transition. Frontier molecular orbital analysis shows that strong ECD absorptions are produced when the dominant transition on the chiral skeleton is asymmetric; ECD spectra are thus the spectral response occurring as a result of transitions lacking asymmetry on the chiral skeleton.
Page(s): 1017-1025
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.54A(08) [August 2015]

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