The reaction of thiocaprylic acid with methyl thiocyanate

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 9, pp. 2154–2155, September, 1989.     

Acetals of lactams and acid amides. 53. Eamidines in the synthesis of pyridine and pyrimidine

The reaction of -cyano--aminocrotonic ester with DMFA diethylacetal gives 1-ethoxycarbonyl-1-cyano-2-(N-dimethylaminomethylene)-amino-4-dimethylaminobutadiene, the reaction of which with ammonium acetate and amines leads to 4-methylenepyrimidine derivatives. Condensation of -cyano--aminocrotonic ester with dimethylacetamide dieethylacetal gave 2-(ethoxycarbonylcyano)methylene-4-dimethylamino-6-methylpyridine. It was found that in an alkaline medium, 1-benzyl-4-(ethoxycarbonylcyano) methylenepyrimidine recyclizes into 1-benzyl-3-cyano-4-amino-2-pyridone.For Communication 52, see [1].Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 8, pp. 1109–1114, August, 1988.     

Force fields and vibrational spectra of M2O and MOH (M = Li,Na) molecules according to data from nonempirical MO-LCAO-SCF calculations

The geometric structure, force fields, and vibrational spectra of M₂O and MOH (M=Li, Na) molecules have been investigated. The size of the d basis on the oxygen atom has a significant influence only on the frequency of the deformation vibration ₃. Experimentally unknown constants of the molecules considered have been evaluated.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 6, pp. 724–728, November–December, 1986.     

Structure and thermodynamics of hydrocarbon liquids: Computer simulation based on rism theory

A system of Ornstein-Zernike integral equations is solved numerically to determine the heats of vaporization ΔH_V of liquid ethane, propane, and n-butane. It is shown that the calculations (the deformations of valence bonds and bond angles in the liquid-phase molecules are ignored) give rather accurate values of ΔH_V, which are in agreement with the corresponding experimental data. On the other hand, it is established that if there are intramolecular rotational degrees of freedom, ΔH_V depends on the angle of internal rotation ϕ. The function ΔH_V(ϕ) is minimum for trans-conformations (ϕ=0) and maximum for cis-conformations (ϕ=180°). Hence, intermolecular interactions stabilize compact (convolute) conformations. The energy of this effect is of the order of 1 kJ/mole. Tver State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 5, pp. 808–813, September–October, 1995. Translated by I. Izvekova     

Influence of the crystallinity of pentasil-type zeolites on their acidity

The acid properties of intermediate products in crystallization of pentasil-type zeolites have been investigated using programmed thermal desorption of ammonia and adsorption of pyridine. It was found that acidity increases with increasing crystallinity due to proton-donor centers. A correlation was established between this change in acidity and methanol TPSR data.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 31, No. 1, pp. 48–51, January–February, 1995.