No abstract

No abstract

carbonyl compounds by H atom donors may be of the same order.The chemistry of the triplet state of sym-triazine has been studied34 and was found to be similar to that of the diazabenzenes examined in this work.Abstract: Photoelectron (PES) and electronic absorption spectra of a series of N-nitrosamines have been obtained and compared with the results of C N D 0 / 2 and C N D O / S calculations; all observable PES and electronic absorption bands have been assigned. The highest occupied molecular orbital is a A orbital, and the subjacent occupied orbital is an n orbital localized on the nitroso oxygen. Bond orders, charge densities, and dipole moments determined by the calculations are presented and discussed. The calculated A charge densities indicate that the amino nitrogen is electron deficient; however, the calculated total charge densities indicate that amino nitrogen is slightly electron rich. Barriers to syn-anti isomerization of dimethylnitrosamine by means of both rotation around the N-N bond and inversion at the nitroso nitrogen have been calculated by means of the C N D O / 2 method. The inversional barrier is four times greater than the rotational barrier. The calculated rotational barrier, 18.2 kcal/mol, has the same magnitude as that of the experimentally determined barrier, 23 kcal/mol. Conformational analyses of methylphenylnitrosamine and of diisopropylnitrosamine have been made by means of the C N D O / 2 method and have been compared with the analyses of previous investigations.

No abstract

No abstract