Infrared spectroscopic evidence for nitrogen hypofluorite, an isomer of nitrosyl fluoride, in inert gas matrixes

Smardzewski, R. R.; Fox, W. B.

doi:10.1021/ja00808a076

Cited by 32 publications

(10 citation statements)

References 2 publications

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“…Our result for the harmonic vibrational frequency x 1 = 1976.7 cm À1 of NOF in comparison to that of FNO (cf. first row of Table 6) is in accord with the experimental finding [50] in that the N-O stretching frequency in NOF is higher than in FNO. The 14 N quadrupole coupling tensor components of FNO obtained with different methods and basis sets are also displayed in Table 7.…”

Section: Fnosupporting

confidence: 88%

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Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO

Polák

Fišer

2008

Chemical Physics

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Section: Fnosupporting

confidence: 88%

“…[50]) as well, we give here the geometrical parameters of NOF obtained by optimization at the CCSD(T)/cc-pVTZ level: R(NO) = 1.1142 Å, R(OF) = 1.7810 Å, \NOF = 114.95°which should be of higher accuracy than the CI estimate of Lawlor et al [14]. No experimental evidence for these values has been found.…”

Section: Fnomentioning

confidence: 81%

Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO

Polák

Fišer

2008

Chemical Physics

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“…Oxygen and other conventional radical scavengers are reported to combine very slowly with halogen atoms, 19 producing addition products which can easily lose halogen and again act as effective halogenating species. 20 This behavior accounts for the small effect of 02 and N20 on the fluorination yields (Table I), whereas its remarkable dependence on XCil4 (Figures 1 and 2) can be ascribed to the high reactivity of CH4 toward halogen atoms producing hydrogen halide and methyl radicals, efficiently scavenged by 02.…”

Section: Resultsmentioning

confidence: 94%

Ionic and radical processes in the .gamma. radiolysis of tetrahalomethane-arene gaseous mixtures

Cipollini¹,

Lilla²,

Pepe³

et al. 1978

J. Phys. Chem.

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The reactivity and selectivity of radiolytically (60Co y rays) generated unsolvated trifluoromethylium (CF3+) ions toward selected aromatic substrates have been measured under conditions where nonionic processes can be safely ruled out. The same situation could not be attained for the trichloromethylium (CC13+) ion, owing to the overwhelming interference of CC13 radicals, by far the major reactive species produced by the y radiolysis of gaseous carbon tetrachloride. The unsolvated CF3+ ion is a moderate electrophile, whose attack on differently substituted aromatic substrates is rather indiscriminate; its positional selectivity toward a toluene molecule (para/0.5 meta = 4.3) appears intermediate between the one of t-C3H7+ ions (para/0.5 meta = 2.7) and that displayed by the very mild t-C4H9+ cation (para/0.5 meta = 35).Publication costs assisted by Consigno Nazionale deile Ricerche, RomaThe triplet state lifetime for 3-benzoylpyridine has been determined in aqueous solution at different pH values. The lifetime was found to decrease with decreasing pH and with increasing concentration of 3-benzoylpyridine. These findings are interpreted in terms of a complex formation with hydroxonium ion and of self-quenching of the triplet. Kinetic parameters for these interactions have been determined. The results obtained are compared with those of benzophenone.

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“…For example, O 3 is very reactive, whereas SO 2 is far more chemically stable . The FNO isomer is more stable than the NOF isomer, − yet NSF is more stable than FNS. − Finally, the NF 3 molecules inverts through a D 3 h transition state, , while the PF 3 molecule inverts through a T-shaped transition state. − In this section we will use these three examples to illustrate how the ability of the sulfur and phosphorus atoms to form recoupled pair bond dyads gives rise to the differences in these valence isoelectronic compounds.…”

Section: Review and Discussionmentioning

confidence: 99%

Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory

Dunning

Takeshita

et al. 2016

J. Phys. Chem. A

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In this article we describe the unique insights into the electronic structure of molecules provided by generalized valence bond (GVB) theory. We consider selected prototypical hydrocarbons as well as a number of hypervalent molecules and a set of first- and second-row valence isoelectronic species. The GVB wave function is obtained by variationally optimizing the orbitals and spin coupling in the valence bond wave function. The GVB wave function is a generalization of the Hartree–Fock (HF) wave function, lifting the double occupancy restriction on a subset of the HF orbitals as well as the associated orthogonality and spin coupling constraints. The GVB wave function includes a major fraction (if not all) of the nondynamical correlation energy of a molecule. Because of this, GVB theory properly describes bond formation and can answer one of the most compelling questions in chemistry: How are atoms changed by molecular formation? We show that GVB theory provides a unified description of the nature of the bonding in all of the above molecular species as well as contributing new insights into the well-known, but poorly understood, first-row anomaly.

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Infrared spectroscopic evidence for nitrogen hypofluorite, an isomer of nitrosyl fluoride, in inert gas matrixes

Cited by 32 publications

References 2 publications

Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO

Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO

Ionic and radical processes in the .gamma. radiolysis of tetrahalomethane-arene gaseous mixtures

Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory

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