Vibrational spectroscopy of a compound with a CS₇ ring

Abstract

The product of the Asinger reaction between elemental sulfur, n-butylamine and acetophenone is 8-(nbutylaminophenylmethyliden)-1,2,3,4,5,6,7-heptathiocane which contains a CS 7 ring. A combination of infrared, Raman and inelastic neutron scattering spectroscopies with periodic density functional theory calculations is used to provide a complete assignment of the vibrational spectra of this unusual species. The similarity between the Raman spectra of the compound and that of elemental sulfur is particularly striking.

Recent advances in linear and nonlinear Raman spectroscopy. Part IV

“…Anyone interested in the exact methodology used is invited to view the abstract of the paper at the Journal website or to download and read the paper in its entirety. The molecules for which vibrational analysis has been carried out through the standard methods of quantum chemistry are: 4‐chloro‐ and 4‐bromophenylboronic acid,276 4‐( N , N ‐dimethylamino)‐ N ‐methyl‐4′‐toluene sulfonate,277 C 7 H 15 CONH 2 ‐ valpromide,278 L ‐arginine nitrate hemihydrate,279 Azure A chloride, 3‐amino‐7‐(dimethylamino) phenothiazin‐5‐ium chloride,280 8‐( n ‐butylaminophenylmethyliden)‐1,2,3,4,5,6,7‐heptathiocane which contains a CS7 ring,281 N ‐acetyl‐ L ‐Asp and N ‐acetyl‐ L ‐Glu in the solid state,282 N ‐acetyl‐ L ‐Asp‐ L ‐Glu in the solid state,283 7‐chloro‐3‐methyl‐2 H ‐1,2,4‐benzothiadiazine 1,1‐dioxide,284 strontium tartrate (C 4 H 4 O 6 Sr),285 flavonoid derivatives baicalein and naringenin,2863‐{[(4‐fluorophenyl)methylene]amino}‐2‐phenylquinazolin‐4(3 H )‐one,287 1‐benzyl‐1 H ‐imidazole,288 hydrated platinum(II), palladium(II) and cis ‐diammineplatinum(II) ions in acidic solution,289 ibuprofen‐cyclodextrin inclusion complexes,290 the anticancer drug combretastatin‐A2,291 the grossular garnet Ca 3 Al 2 Si 3 O 12 ,292 2‐fluoro‐6‐nitrotoluene,293 (CH 3 ) 3 GeBr,294 benzoic acid and 3,5‐dichloro salicylic acid,295 PCCMB 2,5 dimethyl‐1‐phenylpyrazolium‐3‐carboxylate and its isomer the CCMB 1,3‐dimethyl‐2‐phenylpyrazolium‐4 carboxylate,296 the nonpeptide antagonist irbesartan,297 3‐{[(2‐hydroxyphenyl)methylene]amino}‐2‐phenylquinazolin‐4(3 H )‐one,298 4‐chloro‐2‐(4‐bromophenylcarbamoyl)phenyl acetate,299 1,4,5‐triazanaphthalene,300 Martius yellow sodium salt monohydrate,301 1,3‐dibromo‐2,4,5,6‐tetrafluorobenzene and 1,2,3,4,5‐pentafluorobenzene,302 4‐hydroxy‐3[1‐(4‐nitrophenyl)‐3‐oxobutyl]‐2 H ‐1‐benzopyran‐2‐one, acenocoumarol sodium salt,303 N ‐(2′‐furyl)imidazole,304 N ‐hydroxyphthalimide,305 3,3,7,7‐tetrakis(difluoramino)octahydro 1,5‐dinitro‐1,5‐diazocine,306 p ‐bromonitrobenzene,307 4‐chloro‐2‐(3‐chlorophenylcarbamoyl)phenyl acetate,308 alkylamides of thiocyanoacetic acid,309 1,2‐bis(trifluorosilyl)ethane (SiF3CH2CH2SiF3),310 organomolybdenum dithiolene complexes Cp2Mo(dmit),311 methyl trifluoroacetate (CF3C(O)OCH3),312 nitrofurantoin polymorphs,313 methylcyclohexane,314 ethyl‐3‐(3, 4‐dihydroxyphenyl)‐2‐propenoate,315 anilinium sulfate,316 valpromide and some derivatives with antiepileptic activity,…”