Vibrational force field calculations of ara-A. Application to the analysis of its infrared and Raman spectra
Article Abstract:
The infrared and Raman spectra of the arabinonucleoside 9-beta-D-arabinofuranosyladenine or ara-A were calculated from 4,000 to 30 cm(super -1) to investigate its vibrational spectra. The ab initio HF/3-21G method, semiempirical PM3 method and two valence force fields were used to measure the potential energy distribution of the vibrational modes of ara-A. The scaled ab initio and PM3 frequencies were found to be in good agrement with the experimental data.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Vibrational analysis of amino acids and short peptides in hydrated media. I. L-glycine and L-leucine
Article Abstract:
Raman scattering and Fourier-transform infrared attenuated transmission reflectance spectra of two [alpha]-amino acids, such as glycine and leucine, were measured in water and [D.sub.2]. Vibrational features of both amino acids were analyzed in hydrated media by density functional theory calculations at the B3LYP/6-31++G level.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Comprehensive conformational analysis of the nucleoside analogue 2'-beta-deoxy-6-azacytidine by DFT and MP2 calculations
Article Abstract:
A systematic approach for the conformational analysis of a nucleoside analogue 2'-beta-deoxy-6-azacytidine (d6AC) was carried out. Results obtained pave the way to understanding of the biological influence of modified d6AC though inhibition of replicative DNA polymerase.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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