SULFUR-CONTAINING-COMPOUNDS - STRUCTURE, SPECTRA, NONLINEARITY - EXPERIMENTAL AND THEORETICAL-STUDY

Room-temperature absorption spectra in non-polar and polar solvents as well as the results of structural analysis of carbamic acid N-(1-phen ylthio-methyl)-2-methyl-propyl t-butyl ester (C16H25O2NS, 1a) and phth alimide-K-(1-phenylthio-methyl)-propane (C18H17O2NS, 1b) are presented . The beta-amino sulphide 1a crystallises in the tetragonal system, sp ace group P4(1), with a = 10.380(1) Angstrom, b = 10.380(1) Angstrom, c = 16.390(1) Angstrom, a = B = y = 90 degrees, while the beta-amino s ulphide 1b crystallises in the monoclinic system, space group P2(1), w ith a = 7.958(1) Angstrom, b = 13.333(1) Angstrom, c = 7.340(1) Angstr om, beta = 93.08(3)degrees. The spectroscopic properties of these comp ounds were also evaluated using the approximate all-valence-electron m ethod (GRINDOL) including configuration interaction (CI) together with the Langevin dipole/Monte Carlo technique to represent the solvent ef fect. Molecular polarisabilities and hyperpolarisabilities (beta(vec)) were calculated using the sum-over-states (SOS) method.