NDLI: A study of aliphatic amino acids using simulated vibrational circular dichroism and Raman optical activity spectra

Content Provider	Springer Nature Link
Author	Ganesan, Aravindhan Brunger, Michael J. Wang, Feng
Copyright Year	2013
Abstract	Vibrational optical activity (VOA) spectra, such as vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectra, of aliphatic amino acids are simulated using density functional theory (DFT) methods in both gas phase (neutral form) and solution (zwitterionic form), together with their respective infrared (IR) and Raman spectra of the amino acids. The DFT models, which are validated by excellent agreements with the available experimental Raman and ROA spectra of alanine in solution, are employed to study other aliphatic amino acids. The inferred (IR) intensive region (below 2000 cm-1) reveals the signature of alkyl side chains, whereas the Raman intensive region (above 3000 cm-1) contains the information of the functional groups in the amino acids. Furthermore, the chiral carbons of the amino acids (except for glycine) dominate the VCD and ROA spectra in the gas phase, but the methyl group vibrations produce stronger VCD and ROA signals in solution. The C-H related asymmetric vibrations dominate the VOA spectra (i.e., VCD and ROA) > 3000 cm-1 reflecting the side chain structures of the amino acids. Finally the carboxyl and the C(2)H modes of aliphatic amino acids, together with the side chain vibrations, are very active in the VCD/IR and ROA/Raman spectra, which makes such the vibrational spectroscopic methods a very attractive means to study biomolecules.
Starting Page	1
Ending Page	12
Page Count	12
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	67
Issue Number	11
e-ISSN	14346079
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-11-15
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Atomic, Molecular, Optical and Plasma Physics Physical Chemistry Quantum Physics Quantum Information Technology, Spintronics Spectroscopy/Spectrometry Nonlinear Dynamics
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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