Electron correlations in hydrocarbon molecules

An extensive investigation is made of electron correlations in the ground state of hydrocarbon molecules. This is done by starting from a semiempirical self-consistent field (SCF) calculation. The interatomic correlations are studied by means of a previously developed local approach to the correlation problem. It is demonstrated that the various contributions to the interatomic correlation energy can be described by simple analytical expressions which depend on the type of bond as well as on the bond lengths and angles. The results are easily understood in physical terms. The intraatomic correlations are obtained from an atoms in molecules type of approach as elaborated by Lievin et al. It makes use of a population analysis of the ground-state wave function as well as of calculations for the C and H atoms. We have then a very simple, and as it turns out rather accurate calculational scheme at hand. The computational times involved are of the same order as those for the fast SCF programs. As an application of the theory we have calculated the correlation energy difference between naphthalene and azulene.Dedicated to B. Mühlschlegel on the occasion of his 60th birthday     

Polarized β emitters for NMR probes

The physical principles of atomic and nuclear polarization by the tilted-foil interaction as applied to the production of polarized emitters for NMR probes are discussed.     

Optical bistability produced by resonant Joule's heating of semiconductors

The thermal hysteresis of Joule's absorption of infrared radiation in then-type semiconductor magnetoplasma is analysed. Such bistability is connected with the temperature dependence of the relaxation time of free electrons, their density being constant. The resonant Joule's absorption bistability of the pumping infrared wave near a Langmuir resonance of free electrons is discussed as well as the hysteresis cross-modulation of an infrared probing wave by means of a pumping microwave. The possibilities of smooth detuning of the hysteresis regime due to a magnetic-field control and low energy thresholds of these regimes are illustrated for InSb thin films in relatively weak magnetic fieldsH1–2 kG.     

Synthesen in der Pyridazin-Reihe, 26. Mitt.:

Zusammenfassung Es wird über die Synthese von verschiedenen methylsubstituiertens-Triazolo[4,3—b]pyridazinen berichtet. Außerdem wurdens-Triazolo[4,3—b]pyridazin und seine 7-Methyl- und 6-Chlor-Derivate der homolytischen Methylierung unterworfen, die Reaktionsgemische gaschromatographisch auf einzelne Methyl-s-triazolo[4,3—b]pyridazine aufgetrennt und die Verbindungen identifiziert.

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Syntheses of pyridazines, XXVI: Synthesis and homolytic methylation of s-triazolo[4.3—b]pyridazines

The syntheses of some methyl substituteds-triazolo[4,3—b]-pyridazines are reported.s-Triazolo[4.3—b]pyridazine and its 7-methyl and 6-chloro analogs were submitted to homolytic methylations and the obtained reaction mixtures were separated by gas chromatography into particular components which were then identified.

     

Comparative performance trials with yeast andZymomonas for fuel alcohol production from corn

Applied Biochemistry and Biotechnology - Z.mobilis (ATCC 29191) produced ethanol in significantly greater yield thanS. cerevisiae, (0.49 vs 0.45 g ethanol/g glucose entering the system), in...     

Chemistry of 1,1,2,2-tetracyanoethane. 11. Synthesis and stereochemical characteristics of 3-methyl-5-oxo-2′-amino-5′-phenyl -3′,4′,4′-tricyanoisoxazoline-4-spiro-1′-cyclopent-2′-ene

The Michael condensation of 1,1,2,2-tetracyanoethane with 3-methyl-4-benzylideneisoxazolin-5-one having the Z configuration leads to a heterocyclic spiran with retention of the cis orientation of the phenyl and keto groups. The deviations of the series of bond angles of the spiran from the standard values, the abnormal lengths of the C-C bonds adjacent to the gem-dicyano group, and the appearance of nonbonding >C=O(...)CN interactions and conjugation effects in the enaminonitrile fragment are discussed.For Communication 10, see [1].Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 10, pp. 1404–1410, October, 1988.     

N-allylation and N-benzylation of 2-phenylindole and its condensation with carbonyl compounds

By allylation and benzylation of 2-phenyl- and 2-phenyl-3-formylindole, N-allyl- and benzyl-substituted indoles have been obtained. By condensation of 2-phenylindole with 2-formylfluorene, and also with 4-aza- or 3-methyl-2-azafluorenone, compounds containing fragments of the indole, fluorene, and azafluorenone systems have been synthesized. In the interaction of 2-phenylindole or indole with formaldehyde and 2,5-dimethylpiperidin-4-one, depending on the temperature, bis(2-phenylindol-3-yl)methane, (2,5-dimethyl-4-oxopiperidino)-(1-indolyl)methane, and bis(indol-3-yl)methane are formed.Translated from Khimiya Geterotsiklicheskikh Soedinenii, Vol. 29, No. 5, pp. 648–650, May, 1993.     

Research in the field of furopyridines. 2. Synthesis and steric structure of 6-methyl-1-hetarylidene-3,4-dioxo[3,4-c]pyridines

By condensation of 6-methyl-3,4-dioxo-1H-furo[3,4-c]pyridine with heteroaromatic aldehydes, furfurylidene- and thenylidenefuropyridinediones have been obtained. By means of ¹H NMR spectrometry using the nuclear Overhauser effect, it has been established that these compounds have the cis-s-cis and cis-s-trans conformations, respectively.For Communication 1, see [1].Translated from Khimiya Geterotsiklicheskikh Soedinenii, Vol. 29, No. 5, pp. 633–638, May, 1993.