ON THE USE OF ULTRAVIOLET RESONANCE RAMAN INTENSITIES TO ELABORATE MOLECULAR-FORCE FIELDS - APPLICATION TO NUCLEIC-ACID BASES AND AROMATIC AMINO-ACID-RESIDUES MODELS

Normal modes analyses for different molecules with biological interest have been performed and checked via the calculation of resonance Rama n intensities. For this purpose, molecular orbital calculations were u sed to determine bond order changes in the lowest-lying electronic tra nsitions. These bond order changes were used to calculate resonance Ra man intensities in order to obtain correct vibrational assignments and reliable force fields. (C) 1998 John Wiley & Sons, Inc.