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On the use of ultraviolet resonance Raman intensities to elaborate molecular force fields: Application to nucleic acid bases and aromatic amino acid residues models

✍ Scribed by P. Lagant; G. Vergoten; W. L. Peticolas

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 177 KB
Volume: 4
Category: Article
ISSN: 1075-4261
DOI: 10.1002/(sici)1520-6343(1998)4:6<379::aid-bspy3>3.0.co;2-2

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✦ Synopsis

Normal modes analyses for different molecules with biological interest have been performed and checked via the calculation of resonance Raman intensities. For this purpose, molecular orbital calculations were used to determine bond order changes in the lowest-lying electronic transitions. These bond order changes were used to calculate resonance Raman intensities in order to obtain correct vibrational assignments and reliable force fields.

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✍ P. Lagant; G. Vergoten; W. L. Peticolas 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 82 KB 👁 2 views

The vibrational properties of some nucleic acid bases were investigated by normal coordinate analyses. To check the validity of a particular force field, the resonance Raman intensities were calculated using molecular orbital calculations and the determination of changes in bond orders occurring dur