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Vibrational spectra (FT-IR, Raman and MI-IR) of α- and β-alanine
Abstract The vibrational spectra of α- and β-alaine molecules in both their zwitterionic and neutral forms are studied by FT-IR, Raman and MI-IR spectroscopy. Together with results from theoreticalExpand
Vibrational spectra of acid and alkaline glycine salts
qy . qy . The infrared and Raman spectra of crystalline acid NH CH COOHP Cl and alkaline Na P NH CH COO 32 2 2 glycine salts were recorded and interpreted. The assignments were confirmed byExpand
Cis→trans conversion of formic acid by dissipative tunneling in solid rare gases: Influence of environment on the tunneling rate
The relaxation of the higher-energy cis conformer of formic acid to the lower-energy trans form by a tunneling mechanism has been investigated in low-temperature rare gas matrices. In the temperatureExpand
FTIR spectroscopy structural analysis of the interaction between Lactobacillus kefir S-layers and metal ions
Abstract FTIR spectroscopy was used to structurally characterize the interaction of S-layer proteins extracted from two strains of Lactobacillus kefir (the aggregating CIDCA 8348 and theExpand
Synthesis, characterization and biodistribution of bisphosphonates Sm-153 complexes: correlation with molecular modeling interaction studies.
Computational chemistry techniques are a good approach to evaluate specific interactions and may play a relevant role in determining the relative ability of BPs to mineral bone, and open new perspectives to the design of new BPs with increased pharmacological activity. Expand
Conformational isomerization of formic acid by vibrational excitation at energies below the torsional barrier.
It is found that conformational isomerization occurs when the photon energy is below the energy barrier for this process and the quantum yield for the process near the top of the barrier is comparable with the Quantum yield above the barrier and drops at lower energies. Expand
Combined FTIR Matrix Isolation and Ab Initio Studies of Pyruvic Acid: Proof for Existence of the Second Conformer
The molecular structure of pyruvic acid was investigated by matrix isolation FTIR spectroscopy, density functional theory (DFT), and ab initio calculations performed at the RHF, MP2, MP4(SDQ), andExpand
Importance of entropy in the conformational equilibrium of phenylalanine: a matrix-isolation infrared spectroscopy and density functional theory study.
Phenylalanine can be considered a notable example of a molecule where entropy plays an essential role in determining the relative abundance of the possible low-energy conformational states and then, the thermodynamics of the compound, even at moderate temperatures. Expand
Rotational isomerism of acetic acid isolated in rare-gas matrices: Effect of medium and isotopic substitution on IR-induced isomerization quantum yield and cis-->trans tunneling rate.
The IR-induced cis-->trans process, studied for acetic acid deuterated in the hydroxyl group, shows reliably larger quantum yields as compared with the trans-->cis process, suggesting similar energy relaxation processes for this molecule in the various matrices. Expand
Internal rotation in propionic acid: near-infrared-induced isomerization in solid argon.
For the CH3CH2COOD isotopologue, the excitation of molecules isolated in different matrix sites results in site-dependent photoisomerization rates for the Calpha-C and C-O internal rotations, which confirm the identification of the photoproducts. Expand