Kamiya, Mamoru; Akahori, Yukio published the artcile< π-Electronic structures of amino-substituted purines and pyrimidines>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is electronic structure amino purines; pyrimidenes electronic structure; transition purines pyrimidines.
SCF MO calculations (both with and without configuration interaction) were reported for all known aminosubstituted purines and pyrimidines by using the Pariser-Parr-Pople method in the self-consistent electronegativity approximation (R. D. Brown and M. L. Heffernan, 1958). The results are given of the π-π* transition energy, their oscillator strength, the directions of their transition moment, the energies of the highest-occupied and the lowest-vacant orbitals, the π-electron d. in the ground and the 1st excited (S1) and triplet (T1) states, and the frontier electron d. in the ground state. The 1st and 2nd π-π* transition energies in monoaminopyrimidines agree with experiments, without configuration interactions; the predicted amino-substitution effects on the decrease in the transition energy and the increase in the oscillator strength also agree with the exptl. found sequence. The transition energies for the purines, on the other hand, agree with experiments when the configuration interactions are taken into consideration; such comparison allows the assignment of the 4 absorption bands (4.6 ∼ 6.6 eV). The inclusion of configuration interaction increases the difference in the S1 and T1 energies of the purines but it decreases the corresponding difference in the pyrimidines. The compounds examined were pyrimidine, 2-, 4-, and 5-aminopyrimidine, 2,4-, 2,5-, 4,5-, and 4,6-diaminopyrimidine, 2,4,5-, 2,4,6-, and 4,5,6-triaminopyrimidine, 2,4,5,6-tetraminopyrimidine, purine, 2-, 6-, and 8-aminopurine, 2,6-, 2,8-, and 6,8-diaminopurine, and 2,6,8-triaminopurine.
Nippon Kagaku Zasshi published new progress about Electron configuration. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics