Vinyl chloride is a carcinogen and ethylene dichloride is a toxic chemical besides the high-energy demand of their production process, which can also cause environmental impacts. This paper presents an exergy-aided LCA to pinpoint the avoidable key cause of the unsustainability in the period of ...

The treatment of various 2-aminophenols with isothiocyanates afforded thioureas, which were reacted in situ with triphenylbismuth dichloride in the presence of triethylamine to give the expected N-substituted benzoxazol-2-amines in good to excellent yields. Triphenylbismuth dichloride promoted t...

Sulfur-containing bicyclic β-lactams having new ring systems, 6- and 7-thiaisoheptanams, were synthesized by addition of sulfur dichloride to β-lactams having two olefinic substituents, which were prepared by cycloaddition of ketenes and a 1-azadiene.

High-resolution S2p photoelectron spectra have been measured for sulfur dichloride and dimethyl sulfide. By means of efficient fitting procedures and theoretical analyses, the vibrational fine structure has been disentangled from the molecular-field induced splitting of the S2p3/2 core-ionized l...

Vanadocene dichloride (1) reacts with sulfur-containing amino acids, cysteine and methionine, giving new complexes with five- or six-membered chelate ring, but the structure of isolated compounds is affected by the pH value of the reaction mixture. Methionine reacts with aqueous 1 in the pH rang...

The vibrational spectra of (1,1-dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF3CCl2NSCl2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2...

The rotational spectra of 32S35Cl2, 32S35Cl37Cl, 32S37Cl2, and 34S35Cl2 in their ground vibrational states, as well as those of 32S35Cl2 and 32S35Cl37Cl in their ν2 and 2ν2 excited states, have been studied in selected frequency regions between 100 and 370 GHz. Transitions involving a large ra...

Following γ-irradiation of 1,3-butadiene adsorbed on silica gel, three kinds of radicals are observed at 77 K. The first is the cation radical [CH2CHCHCH2]+·, whose E.S.R. spectrum consists of a quintet of lines separated by about 11G. The cation radical initiates polymerization of butad...

The absorption bands in the far infrared due to the torsional and in-plane skeletal bending vibrations have been examined in detail together with some mid-infrared bands. Torsional energy level spacings up to v13 = 5 for butadiene and up to v13 = 4 and 3, respectively, for the d4- and d6-compoun...

The completely optimized structures and harmonic force fields of the s-trans(anti)- and gouche-isomers of 1,3-butadiene have been computed at the ab initio Hartree—Fock level using the 6·31G basis set. The gouche dihedral angle was found to be 34.8° from the planar s-cis(syn)-configuration of...

Products and mechanisms of the reaction of NO3 with isoprene have been studied under simulated atmospheric conditions with in situ FTIR spectroscopy as analytical technique. The study addressed also the reactions of NO3 with 1,3-butadiene and 2,3-dimethyl-1,3-butadiene as well as with the deuter...

The light-induced reaction of ozone with 1,3-butadiene in argon matrixes is described, using either red (625 nm) or UV (254 nm) irradiation. Products were observed using infrared spectroscopy and identification was aided by 18O and deuterium experiments. The experimental work was supported by ex...

Reactions of (dialkylaminomethyl)trimethylsilanes [dimethylamino-, diethylamino-, pyrrolidino- and morpholino-] with benzyne in THF gave two types of aniline derivatives: N-alkyl-N-(1-trimethylsilylalkyl)anilines and N-alkyl-N-trimethylsilylmethylanilines. From (piperidinomethyl)trimethylsilane,...

Dinitrogen trioxide (N2O3) was reacted with methyl oleate and the residual N2O3 removed. The resulting products were capable of nitrosating 2,6-dimethylmorpholine above 80°C with a maximum yield of nitrosamine at 130°C. N-nitroso-2,6-dimethylmorpholine formation was first order in nitrosating ...

Urey-Bradley force constants from nitrogen dioxide, nitrite ion, nitrosyl halides, nitryl halides and dinitrogen tetroxide, all reported earlier, have been used to calculate the vibrational frequencies in dinitrogen trioxide. Since the structure of the trioxide is not known, several possible str...

The rotational spectra of the ground vibrational state and the ν9 = 1 torsional state have been reinvestigated and accurate spectroscopic constants have been determined. The torsional frequency, ν9 = 70(15) cm−1, has been determined by relative intensity measurements. The assignment of the inf...

Equilibrium geometries, dipole moments, harmonic vibrational frequencies, and IR intensities have been calculated for a set of dinitrogen trioxide conformers by ab initio calculations at the MP2 level with the 6-31G∗ and 6-311G∗ basis sets. The calculation results satisfactorily reproduce the ex...

The oxidations of N2O4 to N2O5 with ozone or molecular oxygen were simulated using quantum chemistry (DFT) and computer modeling (Gaussian 98 program package) methods.

The reactions of N2H4 with N2O4 isomers have been investigated at the G2M(CC3)//B3LYP/6-311++G(3df,2p) level. The results show that the reactions of N2H4 with sym-N2O4 (D2h), cis-ONONO2 (Cs), and NO2 have to overcome 14.2, 10.6, and 7.6 kcal/mol barriers, respectively. However, N2H4 can react sp...

Impinging liquid jets of monomethylhydrazine (MMH) and MON3 (i.e. dinitrogen tetroxide containing 3 wt% NO) were observed with high-speed cameras in order to explore fluid and flame behaviors in the impinging region. At the beginning of the impingement, a portion of the fluids that turned yellow...