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AN EXTENDED SEMI‐EMPIRICAL MOLECULAR ORBITAL STUDY OF THE * EXCITED STATES OF NUCLEIC ACID BASES
Author(s) -
Callis Patrik R.
Publication year - 1986
Publication title -
photochemistry and photobiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.818
H-Index - 131
eISSN - 1751-1097
pISSN - 0031-8655
DOI - 10.1111/j.1751-1097.1986.tb04670.x
Subject(s) - cndo/2 , excited state , chemistry , uracil , guanine , cytosine , nucleic acid , molecular orbital , diagonal , nucleobase , spectral line , atomic electron transition , computational chemistry , molecular physics , atomic physics , quantum mechanics , physics , molecule , nucleotide , dna , mathematics , biochemistry , organic chemistry , geometry , gene
Spectroscopic CNDO/S and INDO/S calculations of the * spectra of the nucleic acid bases uracil, cytosine, adenine and guanine were performed. Oscillator strengths, polarizations and transition densities are displayed for transitions to 140 nm using several parameter sets and demonstrating the effect of doubly excited configurations. Inclusion of near‐neighbor off‐diagonal transition density elements greatly assists in making state correlations and assignments. Interesting effects regarding electron repulsion parameterization are noted. The results are compared with recently reported experimental results and several serious points of disagreement are noted.