Premium
Stereochemistry of nucleic acids and polynucleotides III. Electronic charge distribution
Author(s) -
Renugopalakrishnan V.,
Lakshminarayanan A. V.,
Sasisekharan V.
Publication year - 1971
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.360100707
Subject(s) - chemistry , nucleic acid , polynucleotide , charge (physics) , charge density , linear combination of atomic orbitals , elementary charge , computational chemistry , distribution (mathematics) , chemical physics , quantum mechanics , electron , physics , biochemistry , density functional theory , mathematical analysis , mathematics , basis set
Calculation of σ‐ and π‐charges were made on nucleotides and nucleic acids. The σ‐charges were calculated using LCAO MO method suggested by Del Re, making use of Berthod and Pullman parameters. The π‐charges were calculated by Hückel's method, making use of suitable parameters which gave a good qualitative correlation of calculated bond orders with experimentally determined bond lengths. General features of the charge distribution are discussed.