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Sulphur-containing compounds: Structure, spectra, non-linearity. Experimental and theoretical study

✍ Scribed by Aleksandra Lewanowicz; Renata Siedlecka; Wojciech Bartkowiak; Fodil Hamzaoui

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 561 KB
Volume: 6
Category: Article
ISSN: 1616-301X
DOI: 10.1002/(sici)1099-0712(199609)6:5/6<225::aid-amo270>3.0.co;2-2

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✦ Synopsis

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)-Pmethyl-propyl t-butyl ester (C16H2502NS, l a ) and phthalimide-N(1-phenylthio-methyl)-propane (C, , H, , O, NS, l b ) are presented. The pamino sulphide !a crystallises ip the tetragonal system, space group PI,, with a= 10.380(1) A, b= 10.380(1) A, c= 16.390(1) A, u= B= y=90°, while the pamino sulphide l b crystallises in the monoclinic system, space group R,, with a= 7.958(1) A, b= 13.333(1) A, c= 7.340(1) A, p= 93.08(3)". The spectroscopic properties of these compounds were also evaluated using the approximate all-valence-electron method (GRINDOL) including configuration interaction (CI) together with the Langevin dipole/Monte Carlo technique to represent the solvent effect. Molecular polarisabilities and hyperpolarisabilities (pvec) were calculated using the sum-over-states (SOS) method.

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