Liquid structure, infrared and isotropic/anisotropic Raman noncoincidence of the amide I band, and low-wavenumber vibrational spectra of liquid formamide: molecular dynamics and ab initio molecular orbital studies

Article Abstract:

Experiments were conducted to determine the relationship between the liquid structure and spectra of liquid formamide in the amide I region. The task was determined using ab initio molecular calculations and infrared (IR) and Raman spectroscopic analyses based on the transition dipole coupling concept. Intermolecular interactions within hydrogen-bonded chains influenced the wavenumber difference between the amide I IR and isotropic Raman bands. Moreover, varying vibrational patterns regulated the isotropic and anisotropic Raman bands in the amide I region of liquid formamide.

Usage, Infrared spectroscopy, Chemical bonds, Raman effect, Vibrational spectra

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Liquid structures and the infrared and isotropic/anisotropic Raman noncoincidence in liquid methanol, a methanol-LiCl solution, and a solvated electron in methanol: molecular dynamics and ab initio molecular orbital studies

Article Abstract:

Theoretical analysis was applied to the relationship between the liquid structures, vibrational interactions, and the wavenumber differences among the infrared, isotropic Raman and anisotropic Raman components of vibrational bands to study the OH stretching bands of neat liquid methanol and a methanol-LiCl solution. The results showed that the signs and magnitudes of the noncoincidence effect observed for the OH and CO stretching bands of liquid methanol are well-reproduced by the calculations based on the same set of liquid structures and vibrational interactions.

Methanol, Raman spectroscopy

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Effects of intermolecular hydrogen-bonding interactions on the amide I mode of N-methylacetamide: matrix-isolation infrared studies and ab initio molecular orbital calculations

Article Abstract:

A study was conducted on the effects of intermolecular interactions within hydrogen-bonds on the amide I wavenumber of N-methylacetamide (NMA) samples. The infrared (IR) spectra of the monomer and clusters of the NMA and matrix gases were measured in the amide I wavenumber region. In addition, the vibrational wavenumbers and magnitude of the IR spectra were calculated. The findings demonstrate that the wavenumber of the amide I band decreases in the presence of a peptide-peptide hydrogen bonding.

Measurement, Peptides, Spectra, Molecular association, Infrared spectra

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