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Empirical calculations of dinucleotide optical activity
Author(s) -
Johnson Neil P.,
Switkes Eugene
Publication year - 1978
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1978.360170405
Subject(s) - chemistry , wave function , moment (physics) , electron , exciton , nucleic acid , transition dipole moment , computational chemistry , ground state , molecular physics , atomic physics , statistical physics , molecule , quantum mechanics , physics , organic chemistry , biochemistry
In this paper we present calculations of dinucleotide optical activity based on the exciton‐coupled oscillator and generalized susceptibility theories of CD. Our application of these methods utilizes experimental transition moment data for the nucleic acids and does not require explicit wavefunctions for the monomers. In addition to near‐uv π‐π* states, the calculations include n ‐π* and far‐uv π‐π* transitions recently characterized by Clark. We also show that correlated motions of electrons in the ground state of a system is reflected in the net CD summed over all transitions. Sample calculations for dinucleotides in several conformations illustrate the methods.