Title :
Analysis of terahertz absorptions of structural isomers of tyrosine using a molecular orbital simulation and mid-infrared absorptions
Author :
Sakamoto, Tomoaki ; Tanabe, Tadao ; Ohashi, Takahiro ; Yamagata, Suguru ; Oyama, Yutaka ; Kawanishi, Toru ; Hiyama, Yukio
Author_Institution :
Nat. Inst. of Health Sci., Tokyo, Japan
Abstract :
Differences in the terahertz spectral features and the assignment of terahertz absorptions and hydrogen bond networking of tyrosines were examined. The inter- and intra-molecular absorptions in a terahertz region were calculated by the structural optimization simulation “Gaussian 03” at B3LYP/6-31G (d) level using the mid-IR absorptions.
Keywords :
hydrogen bonds; isomerism; macromolecules; molecular biophysics; orbital calculations; proteins; terahertz wave spectra; hydrogen bond networking; intermolecular absorption; intramolecular absorption; mid-infrared absorptions; molecular orbital simulation; structural isomers; structural optimization simulation; terahertz absorptions; terahertz spectral features; tyrosine; Absorption; Chemicals; Compounds; Optimization; Predictive models; Stability analysis; Vibrations;
Conference_Titel :
Infrared Millimeter and Terahertz Waves (IRMMW-THz), 2010 35th International Conference on
Conference_Location :
Rome
Print_ISBN :
978-1-4244-6655-9
DOI :
10.1109/ICIMW.2010.5612477
