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Showing results for christe bond
Your search for Christee Bond retrieved no results
Fluoro-nitrogen Cations.
Vij A, Wilson WW, Haiges R, Edwards KC, Dixon DA, Christe KO. Vij A, et al. Angew Chem Int Ed Engl. 2022 Feb 14;61(8):e202116565. doi: 10.1002/anie.202116565. Epub 2022 Jan 10. Angew Chem Int Ed Engl. 2022. PMID: 34904338
The influences of the hybridization of the central nitrogen atom and of the number of fluorine substituents on the N-F bond lengths are evaluated for the series N(2) F(+) , N(2) F(3) (+) , NF(2) O(+) , NH(3) F(+) , NH(2) F(2) (+) , and NF(4) (+) . It is shown that the N-F …
The influences of the hybridization of the central nitrogen atom and of the number of fluorine substituents on the N-F bond lengths a …
Bond dissociation energies in second-row compounds.
Grant DJ, Matus MH, Switzer JR, Dixon DA, Francisco JS, Christe KO. Grant DJ, et al. J Phys Chem A. 2008 Apr 10;112(14):3145-56. doi: 10.1021/jp710373e. Epub 2008 Mar 20. J Phys Chem A. 2008. PMID: 18351757
The calculated values substantially reduce the error limits for these species. A detailed comparison of adiabatic and diabatic bond dissociation energies (BDEs) is made and used to explain trends in the BDEs. ...In polyatomic molecules, care must be exercised not to equate …
The calculated values substantially reduce the error limits for these species. A detailed comparison of adiabatic and diabatic bond d …
Structures of the BrF(4)(+) and IF(4)(+) cations.
Vij A, Tham FS, Vij V, Wilson WW, Christe KO. Vij A, et al. Inorg Chem. 2002 Dec 2;41(24):6397-403. doi: 10.1021/ic025900q. Inorg Chem. 2002. PMID: 12444783
The general agreement between the calculated and the redetermined geometries of BrF(4)(+) and IF(4)(+) is excellent, except for the preferential compression of one bond angle in each ion due to the influence of interionic fluorine bridges. ...In IF(4)(+), the nature of the …
The general agreement between the calculated and the redetermined geometries of BrF(4)(+) and IF(4)(+) is excellent, except for the preferen …
Energetic Properties, Spectroscopy, and Reactivity of NF3O.
Vasiliu M, Trabelsi T, Francisco JS, Christe KO, Dixon DA. Vasiliu M, et al. J Phys Chem A. 2020 Jun 25;124(25):5237-5245. doi: 10.1021/acs.jpca.0c03733. Epub 2020 Jun 16. J Phys Chem A. 2020. PMID: 32482076
The calculated heats of formation are in good agreement with the available experimental values. These heats of formation are used to calculate a range of bond dissociation energies (BDEs). It is predicted that NF(3)O is unlikely to decompose either thermally or photolytica …
The calculated heats of formation are in good agreement with the available experimental values. These heats of formation are used to calcula …
Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides.
Vasiliu M, Peterson KA, Christe KO, Dixon DA. Vasiliu M, et al. Inorg Chem. 2019 Jul 1;58(13):8279-8292. doi: 10.1021/acs.inorgchem.8b03235. Epub 2019 Jan 16. Inorg Chem. 2019. PMID: 30648862
The heats of formation, bond dissociation energies (BDEs), fluoride affinities (FA), fluorocation affinities (FCA), electron affinities (EA), and ionization energies (IP) of TeF (n) ( n = 1-6) have been predicted using the Feller-Peterson-Dixon (FPD) approach. To benchmark …
The heats of formation, bond dissociation energies (BDEs), fluoride affinities (FA), fluorocation affinities (FCA), electron affiniti …
Thermochemical parameters of CHFO and CF2O.
Matus MH, Nguyen MT, Dixon DA, Christe KO. Matus MH, et al. J Phys Chem A. 2008 Jun 5;112(22):4973-81. doi: 10.1021/jp800103y. Epub 2008 May 14. J Phys Chem A. 2008. PMID: 18476680
Enthalpies of formation (298 K, kcal/mol): Delta H f (CF 2O) = -144.7, Delta H f(CHFO) = -91.1, Delta H f (CFO (*)) = -41.6. Bond dissociation energy (0 K, kcal/mol): BDE(CFO-F) = 120.7, BDE(CHO-F) = 119.1, BDE(CFO-H) = 100.2. ...
Enthalpies of formation (298 K, kcal/mol): Delta H f (CF 2O) = -144.7, Delta H f(CHFO) = -91.1, Delta H f (CFO (*)) = -41.6. Bond dis …
Thermochemical properties of selenium fluorides, oxides, and oxofluorides.
Jackson VE, Dixon DA, Christe KO. Jackson VE, et al. Inorg Chem. 2012 Feb 20;51(4):2472-85. doi: 10.1021/ic202417n. Epub 2012 Feb 8. Inorg Chem. 2012. PMID: 22316400
The bond dissociation energies (BDEs), fluoride and fluorocation affinities, and electron affinities of SeF(n) (n = 1-6), SeOF(n) (n = 0-4), and SeO(2)F(n) (n = 0-2) have been predicted with coupled cluster CCSD(T) theory extrapolated to the complete basis set limit. ...Fo …
The bond dissociation energies (BDEs), fluoride and fluorocation affinities, and electron affinities of SeF(n) (n = 1-6), SeOF(n) (n …
Dinitrogen difluoride chemistry. improved syntheses of cis- and trans-N2F2, synthesis and characterization of N2F(+)Sn2F9(-), ordered crystal structure of N2F(+)Sb2F11(-), high-level electronic structure calculations of cis-N2F2, trans-N2F2, F2N=N, and N2F(+), and Mechanism of the trans-cis isomerization of N2F2.
Christe KO, Dixon DA, Grant DJ, Haiges R, Tham FS, Vij A, Vij V, Wang TH, Wilson WW. Christe KO, et al. Inorg Chem. 2010 Aug 2;49(15):6823-33. doi: 10.1021/ic100471s. Inorg Chem. 2010. PMID: 20465274
An ordered crystal structure was obtained for N(2)F(+)Sb(2)F(11)(-), resulting in the first observation of individual N[triple bond]N and N-F bond distances for N(2)F(+) in the solid phase. The observed N[triple bond]N and N-F bond distances of 1.089(9 …
An ordered crystal structure was obtained for N(2)F(+)Sb(2)F(11)(-), resulting in the first observation of individual N[triple bond]N …
Synthesis and characterization of the SO(2)N(3)(-), (SO(2))(2)N(3)(-), and SO(3)N(3)(-) anions.
Christe KO, Boatz JA, Gerken M, Haiges R, Schneider S, Schroer T, Tham FS, Vij A, Vij V, Wagner RI, Wilson WW. Christe KO, et al. Inorg Chem. 2002 Aug 12;41(16):4275-85. doi: 10.1021/ic020183l. Inorg Chem. 2002. PMID: 12160418
Pure CsSO(3)N(3) was also prepared and characterized by vibrational spectroscopy. The S-N bond in SO(2)N(3)(-) is much weaker than that in SO(3)N(3)(-), resulting in decreased thermal stability, an increase in the S-N bond distance by 0.23 A, and an increased tenden …
Pure CsSO(3)N(3) was also prepared and characterized by vibrational spectroscopy. The S-N bond in SO(2)N(3)(-) is much weaker than th …
Synthesis and characterization of the first examples of perfluoroalkyl-substituted trialkyloxonium salts, [(CH3)2OCF3]+[Sb2F11]- and [(CH3)2OCF(CF3)2]+[Sb2F11]-.
Minkwitz R, Reinemann S, Seelbinder R, Konikowski D, Hartl H, Brüdgam I, Hegge J, Hoge B, Sheehy JA, Christe KO. Minkwitz R, et al. Inorg Chem. 2001 Aug 13;40(17):4404-8. doi: 10.1021/ic010239w. Inorg Chem. 2001. PMID: 11487348
Replacement of one methyl group in the trimethyloxonium cation by the bulkier and more electronegative trifluoromethyl group increases the remaining O-CH(3) bond lengths by 0.037(1) A and the sum of the C-O-C bond angles by about 4.5 degrees. ...
Replacement of one methyl group in the trimethyloxonium cation by the bulkier and more electronegative trifluoromethyl group increases the r …
18 results