Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides
Heats of formation of BrONO2, BrONO, BrOOH, FOOH, FOOCl, CF3C(O)OOH, HC(O)OOH, CH3C(O)OOH, and [CH3C(O)O]2 are estimated from bond contributions taken from I. Phys. Chem., 100, 10150 (1996). They agree within ± 2 kcal/mol with recent experimental or ab initio data. The resulting BDE(O - O) = 36 kcal...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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John Wiley and Sons Inc.
1998
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 06313caa a22008897a 4500 | ||
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| 001 | PAPER-19926 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518205119.0 | ||
| 008 | 190411s1998 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0031597115 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a IJCKB | ||
| 100 | 1 | |a Colussi, A.J. | |
| 245 | 1 | 0 | |a Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| 260 | |b John Wiley and Sons Inc. |c 1998 | ||
| 270 | 1 | 0 | |m Colussi, A.J.; Department of Physical Chemistry, Fac. of Exact and Natural Sciences, University of Buenos Aires, 1428-Buenos Aires, Argentina |
| 506 | |2 openaire |e Política editorial | ||
| 504 | |a Grela, M.A., Colussi, A.J., (1996) J. Phys. Chem., 100, p. 10150 | ||
| 504 | |a Colussi, A.J., Grela, M.A., (1993) J. Phys. Chem., 97, p. 3775 | ||
| 504 | |a Orlando, J.J., Tyndall, G.S., (1996) J. Phys. Chem., 100, p. 19398 | ||
| 504 | |a Lee, T.J., (1996) J. Phys. Chem., 100, p. 19847 | ||
| 504 | |a Gillespie, R.J., Hargittai, I., (1991) The VSEPR Model of Molecular Geometry, , Allyn and Bacon, Boston | ||
| 504 | |a Lee, T.J., (1996) Chem. Phys. Lett., 262, p. 559 | ||
| 504 | |a Hassanzadeh, P., Irikura, K.K., (1997) J. Phys. Chem., 101, p. 1580 | ||
| 504 | |a Ruscic, R., Berkowitz, J., (1994) J. Chem. Phys., 101, p. 7795 | ||
| 504 | |a Bogan, D.J., Thorn, R.P., Nesbitt, F.L., Stief, L.J., (1996) J. Phys. Chem., 100, p. 14383 | ||
| 504 | |a Grela, M.A., Colussi, A.J., to be submitted; Lee, T.J., Rice, J.E., Dateo, C.E., (1996) Mol. Phys., 89, p. 1359 | ||
| 504 | |a Francisco, J.S., (1993) J. Chem. Phys., 99, p. 10082 | ||
| 504 | |a Francisco, J.S., (1993) J. Chem. Phys., 98, p. 2198 | ||
| 504 | |a Francisco, J.S., (1996) J. Phys. Chem., 100, p. 10826 | ||
| 504 | |a Francisco, J.S., (1996) J. Chem. Phys., 105, p. 3338 | ||
| 504 | |a Jursic, B.S., (1997) J. Chem. Phys., 106, p. 2555 | ||
| 504 | |a Francisco, J.S., (1994) J. Phys. Chem., 98, p. 5650 | ||
| 504 | |a Colussi, A.J., Thermochemistry of Free Radicals (1988) Chemical Kinetics of Small Organic Radicals, 1, p. 25. , Z. B. Alfassi, Ed., CRC Press, Boca Raton | ||
| 504 | |a (1994) NIST Standard Reference Database 25, Version 2.02, , National Bureau of Standards and Technology, Gaithersburg, Maryland | ||
| 504 | |a Cohen, N., Benson, S.W., The Thermochemistry of Peroxides, Polyoxides and Their Free Radicals, , in press | ||
| 504 | |a Bach, R.D., Ayala, P.Y., Schlegel, H.B., (1996) J. Am. Chem. Soc., 118, p. 12758 | ||
| 504 | |a Richardson, W.H., O'Neal, H.E., (1972) Chemical Kinetics, 5, pp. 486-487. , C. H. Bamford, C. F. H. Tipper, Elsevier, Amsterdam, and references therein | ||
| 504 | |a Shine, H.J., Huffman, D.M., (1996) J. Am. Chem. Soc., 83, p. 2782 | ||
| 504 | |a note; Stull, D.R., Westrum, E.F., Sinke, G.C., (1969) The Chemical Thermodynamics of Organic Compounds, , Wiley, New York | ||
| 504 | |a Cohen, N., Benson, S.W., (1993) Chem. Rev., 93, p. 2419 | ||
| 504 | |a Mauldin III, R.L., Burkholder, J.B., Ravishankara, A.R., (1997) Int. J. Chem. Kinet., 29, p. 139 | ||
| 504 | |a Colussi, A.J., (1990) J. Phys. Chem., 94, p. 8922 | ||
| 504 | |a Colussi, A.J., Sander, S.P., Friedl, R.R., (1992) J. Phys. Chem., 96, p. 4442 | ||
| 504 | |a While molecular reactivity is controlled by the properties of HOMO-LUMO frontier orbitals, bonding largely depends on localized valence interactions [29]; Selmi, M., Tomasi, J., J. Phys. Chem., 99, p. 5894 | ||
| 504 | |a Suidan, L., Badenhoop, J.K., Glendening, E.D., Weinhold, F., (1995) J. Chem. Educ., 72, p. 583 | ||
| 520 | 3 | |a Heats of formation of BrONO2, BrONO, BrOOH, FOOH, FOOCl, CF3C(O)OOH, HC(O)OOH, CH3C(O)OOH, and [CH3C(O)O]2 are estimated from bond contributions taken from I. Phys. Chem., 100, 10150 (1996). They agree within ± 2 kcal/mol with recent experimental or ab initio data. The resulting BDE(O - O) = 36 kcal/mol value in diacetyl peroxide requires the concerted assistance of exothermic C - C(O) weakening in the transition state of its decomposition into free radicals, It also implies the existence of a previously unrecognized 12 kcal/ mol nonbonded repulsion in acyl anhydrides, The formation of chloryl chlorate with ΔH1(O2ClOClO2) = 50 kcal/mol, a marginally stable species toward dissociation into (ClO3 + OClO), may account for observations made in the [O(3P) + OClO] system at low temperatures. © 1998 John Wiley & Sons, Inc. |l eng | |
| 593 | |a Department of Physical Chemistry, Fac. of Exact and Natural Sciences, University of Buenos Aires, 1428-Buenos Aires, Argentina | ||
| 593 | |a Department of Chemistry, University of Mar del Plata, P.O. Box 422, 7600-Mar del Plata, Argentina | ||
| 690 | 1 | 0 | |a BROMINE COMPOUNDS |
| 690 | 1 | 0 | |a CARBOXYLIC ACIDS |
| 690 | 1 | 0 | |a DECOMPOSITION |
| 690 | 1 | 0 | |a DISSOCIATION |
| 690 | 1 | 0 | |a FREE RADICALS |
| 690 | 1 | 0 | |a HALOGEN COMPOUNDS |
| 690 | 1 | 0 | |a PEROXIDES |
| 690 | 1 | 0 | |a CHEMICAL BONDS |
| 690 | 1 | 0 | |a CHLORINE COMPOUNDS |
| 690 | 1 | 0 | |a ELECTRON TRANSITIONS |
| 690 | 1 | 0 | |a BROMINE NITRATE |
| 690 | 1 | 0 | |a BROMINE NITRITE |
| 690 | 1 | 0 | |a DIACYL PEROXIDES |
| 690 | 1 | 0 | |a HALOGEN HYDROPEROXIDES |
| 690 | 1 | 0 | |a PEROXYCARBOXYLIC ACIDS |
| 690 | 1 | 0 | |a THERMOCHEMICAL KINETICS |
| 690 | 1 | 0 | |a DICHLORINE PENTOXIDE |
| 690 | 1 | 0 | |a THERMOCHEMISTRY |
| 690 | 1 | 0 | |a REACTION KINETICS |
| 700 | 1 | |a Grela, M.A. | |
| 773 | 0 | |d John Wiley and Sons Inc., 1998 |g v. 30 |h pp. 41-45 |k n. 1 |p Int J Chem Kinet |x 05388066 |t International Journal of Chemical Kinetics | |
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| 856 | 4 | 0 | |u https://doi.org/10.1002/(SICI)1097-4601(1998)30:1<41::AID-KIN5>3.0.CO;2-U |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_05388066_v30_n1_p41_Colussi |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_05388066_v30_n1_p41_Colussi |y Registro en la Biblioteca Digital |
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| 999 | |c 80879 | ||