The valence shell electron pair repulsion (VSEPR) model—also known as the Gillespie–Nyholm rules—has for many years provided a useful basis for understanding and rationalizing molecular geometry, and.
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In an effort to explain empirically observed correlations between certain structural features of hydrogen bonds and corresponding proton chemical shift parameters determined by single crystal multiple.
The compound was characterized by (13)C-, (19)F-NMR, UV, and vibrational spectroscopy as well as by gas electron diffraction (GED) and quantum chemical calculations (HF, MP2, and B3LYP methods 6-31G(d.
It is known that the molecular electric properties can be reproduced by DFT methods with good accuracy12 3 456789101112. However , one should bear in mind that for several classes of systems of.
The reaction conditions can be controlled to afford mainly acyl hypofluorites (RfCOOF) or fluoroxy species [RfCF2OF and RfCF(OF)2] which have been identified by both chemical reactions and 19F NMR.
A new iridium-catalyzed reaction in which molecular hydrogen and carbon monoxide are cleaved from primary alcohols in the absence of any stoichiometric additives has been developed. The.
The geometric structures and conformational properties of bis(fluoromethyl) ether, CH2FOCH2F, bis(difluoromethyl) ether, CHF2OCHF2, and pentafluoromethyl ether, CF3OCHF2, have been studied with gas.
Fluoroformyl trifluoroacetyl disulfide, FC(O)SSC(O)CF3, is prepared by quantitative reaction. Raman(liquid), IR(matrix)), gas electron diffraction (GED), and quantum chemical calculations (B3LYP.
Several new 1,1-dicyanoethylenes, which are potent dienophiles, were prepared in two or more steps by the condensation of fluorocarbonyl compounds with malononitrile. These include (NC)2C C(Cl)Rf (Rf.
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[reaction: see text] Reactions of enamines, preformed from beta-dicarbonyl and monocarbonyl compounds, with Selectfluor (1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate).
A computational study on the transamination reaction of molecular complexes that consist of NH2CH2COOH + CH2O + nH2O, where n = 0, 1, 2, is presented. This work has allowed the description of the.
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The molecular structure and conformational properties of S-ethyl trifluorothioacetate, CF(3)COSCH(2)CH(3), were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and.
The experimental data can be explained by the following mechanism: (Formula Presented.) The rate constants can be expressed as (Formula Presented.)
The infrared spectra of N14O2 and N15O2 were observed under high dispersion with gas pressures up to 15 cm of N14O2 and 4 cm of N15O2 in a 20-meter absorption cell. Ten bands of N14O2, eight with well.
On the basis of the UV data, the photolytic half-life in the troposphere is calculated to be 30 days. The molecular structure of CF3OONO2 is determined by gas-phase electron diffraction and quantum.
Meanwhile, a study of high-level calculations for 19 F chemical shifts of (very) small molecules in the gas phase found that for relative chemical shifts, basis set enlargement does little to change.
The set of the molecular objects contained four fluoromethanes, five fluoroethanes, two fluorocyclopropanes, and eleven fluorocompounds containing either five-membered or six-membered rings. The.
Acetyl hypofluorite, H3CC(O)OF, has been prepared by passage of diluted fluorine through solid KOAc·2HOAc and isolated by trapping at -78°C. It is a slightly yellow liquid (mp ca, -96°C) with a vapor.
When an electric spark is passed through trifluoromethyl hypofluorite (CF 3OF), the gas decomposes. Elevated temperatures also cause the gas to decompose. In this case the reaction is reversible and.