ISSN:
1057-9257
Keywords:
chiral molecule
;
β-amino sulphides
;
x-ray structure
;
absorption spectra
;
singlet states
;
GRINDOL
;
non-linear properties
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Electrical Engineering, Measurement and Control Technology
,
Physics
Notes:
Room-temperature absorption spectra in non-polar and polar solvents as well as the results of structural analysis of carbamic acid N-(1-phenylthio-methyl)-2-methyl-propyl t-butyl ester (C16H25O2NS, 1a) and phthalimide-N-(1-phenylthio-methyl)-propane (C18H17O2NS, 1b) are presented. The β-amino sulphide 1a crystallises in the tetragonal system, space group P41, with a = 10.380(1) Å, b = 10.380(1) Å, c = 16.390(1) Å, a = B = y = 90°, while the β-amino sulphide 1b crystallises in the monoclinic system, space group P21, with a = 7.958(1) Å, b = 13.333(1) Å, c = 7.340(1) Å, β = 93.08(3)°. The spectroscopic properties of these compounds were also evaluated using the approximate all-valence-electron method (GRINDOL) including configuration interaction (Cl) together with the Langevin dipole/Monte Carlo technique to represent the solvent effect. Molecular polarisabilities and hyperpolarisabilities (βvec) were calculated using the sum-over-states (SOS) method.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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