The vibrational spectra of proline tautomers Pro1 and Pro2 in harmonic and anharmonic approximations were calculated. The energies of the optimized states of Pro1 and Pro2 differ by 12.5 kcal/mol. The calculated spectra of the Pro tautomers are compared with the experimental IR and Raman spectra of the Pro measured in the solid phase. The calculated total vibrational IR and Raman spectra of Pro1 and Pro2 are in good agreement with the experimental spectra of Pro, which confirms the prototropic tautomerism of Pro in the solid phase.
In order to interpret the experimental spectrum of phenylalanine measured in the gas phase at a temperature of 520 K, the vibrational spectra of three conformers of phenylalanine were calculated in the harmonic and anharmonic approximations. It was shown that the vibrational IR spectrum of phenylalanine in the gas phase is a superposition of the vibrational spectra of the conformers Phe1 (~50%), Phe2 (~35%), and Phe3 (~15%).
We have investigated the effect of doping a graphene matrix with silicon atoms on the structure, vibrational and electronic spectra. The impact of substitution on the shape and intensity of the D line in the RAMAN spectrum is shown. It is demonstrated that the shape of the doped sheet depends on the location of Si atoms, which can lead to a significant increase in its dipole moment.
KEYWORDS: Current controlled current source, Raman spectroscopy, Spectroscopy, Hydrogen, Absorption, Heart, Medical research, Biopolymers, Bridges, Single walled carbon nanotubes
The structural parameters and vibrational IR and Raman spectra of the molecular unit of the chitosan polymer, chitosan dimer, and chitosan dimer in complex with SWCN fragment were calculated. It is shown that the interaction of the chitosan dimer with SWCNTs leads to a change in the valence angle of the COS linking the elementary units of the chitosan biopolymer and the valence angle of the hydrogen bond bridge C ... .NO. In the IR spectra, an increase in the intensity of the absorption bands in the region of ~1000 cm-1 is observed, and in the Raman spectra – an increase in the intensity of the lines in the low-frequency region of ~400-600 cm-1.
The calculation and interpretation of the IR of three Proline (Pro) conformers were performed. It is shown that the vibrational spectrum of Pro in the gas phase is a superposition of the vibrational spectra of conformers Pro 1 (60%) and Pro 2 (40%). The calculated total IR spectrum is in good agreement with the experimental Pro spectrum recorded at 520 K.
Vibrational IR and Raman spectra of fullerene derivatives – fullerene-glycine (C60-Gly) and fullerene-phenylalanine (C60-Phe) were calculated. The parameters of hydrogen bridges of hydrogen bonds formed by water molecules with Gly and Phe fragments were determined. The vibrational spectra are analyzed and the frequency and intensity shifts corresponding to the q(OH) and q(NH) valence vibrations in the formation of hydrogen bonds were identified.
The electronic absorption spectra of two bovine serum albumin fragments containing tryptophan residues [Trp(134) and Trp (213)] were calculated and interpreted. The electronic spectra of both fragments were compared and the influence of amino acids in their composition on the electronic absorption spectra was considered. It was shown that the electron spectrum of lysine has absorption bands in the region above 300 nm, and the spectrum of alanine – absorption band in the region of 250-300 nm.
Access to the requested content is limited to institutions that have purchased or subscribe to SPIE eBooks.
You are receiving this notice because your organization may not have SPIE eBooks access.*
*Shibboleth/Open Athens users─please
sign in
to access your institution's subscriptions.
To obtain this item, you may purchase the complete book in print or electronic format on
SPIE.org.
INSTITUTIONAL Select your institution to access the SPIE Digital Library.
PERSONAL Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.