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Vibrational optical activity (VOA) spectra, such as vibrational circulardichroism (VCD) and Raman optical activity (ROA) spectra, of aliphatic aminoacids are simulated using density functional theory (DFT) methods in both gasphase (neutral form) and solution (zwitterionic form), together with theirrespective infrared (IR) and Raman spectra of the amino acids. The DFT models,which are validated by excellent agreements with the available experimentalRaman and ROA spectra of alanine in solution, are employed to study otheraliphatic 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 theamino acids. Furthermore, the chiral carbons of the amino acids (except forglycine) dominate the VCD and ROA spectra in the gas phase, but the methylgroup vibrations produce stronger VCD and ROA signals in solution. The C-Hrelated asymmetric vibrations dominate the VOA spectra (i.e., VCD and ROA) >3000 cm-1 reflecting the side chain structures of the amino acids. Finally thecarboxyl and the C(2)H modes of aliphatic amino acids, together with the sidechain vibrations, are very active in the VCD/IR and ROA/Raman spectra, whichmakes such the vibrational spectroscopic methods a very attractive means tostudy biomolecules.

the european physical journal. d, atomic, molecular and optical physics/the european physical journal. d, atomic, molecular, optical and plasma physics

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