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Photoelectronic and UV spectra of cytosine and its methyl derivatives studied by HAM/3 method
Author(s) -
ZhiDa Chen,
GuangXian Hsu KwangHsien Xu
Publication year - 1983
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19830010105
Subject(s) - cytosine , chemistry , cndo/2 , spectral line , ionization , analytical chemistry (journal) , computational chemistry , molecule , dna , organic chemistry , ion , physics , biochemistry , astronomy
The vertical ionization energies, excitation energies and oscillator strengths of cytosine and its methyl derivatives were calculated by using a semi‐empirical SCF‐MO‐HAM / 3 method proposed by Asbrink et al. 1 and were compared with the photoelectronic spectra of N, N . I‐trimethyl cytosine, cytosine and its eight methyl derivatives. A comparison was also made of the UV spectra of cytosine and 3‐methyl cytosine with the wavelengths calculated by HAM / 3. From the nine figures obtained, it may be seen that the agreement between the experimental values and those calculated by HAM / 3 is much better than the results of CNDO / S calculations.