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Volumn 127, Issue 1, 2006, Pages 54-62

Ab initio and DFT investigation of fluorinated methyl hydroperoxides: Structures, rotational barriers, and thermochemical properties

(1) El Taher, S a,b

a CAIRO UNIVERSITY (Egypt)

b IMAM ABDULRAHMAN BIN FAISAL UNIVERSITY (Saudi Arabia)

Author keywords

Ab initio; Bond dissociation enthalpies; DFT; Enthalpies of formation; Hydroperoxides

Indexed keywords

EID: 29144492258 PISSN: 00221139 EISSN: None Source Type: Journal
DOI: 10.1016/j.jfluchem.2005.08.018 Document Type: Article

Times cited : (13)

References (36)

1
- 0024770277
- T.J. Wallington, C.A. Gierzak, J.C. Ball, and S.M. Japar Int. J. Chem. Kinet. 21 1989 1077 1089
- (1989) Int. J. Chem. Kinet. , vol.21 , pp. 1077-1089
- Wallington, T.J.¹ Gierzak, C.A.² Ball, J.C.³ Japar, S.M.⁴

2
- 0000306089
- T.J. Wallington, and S.M. Japar Chem. Phys. Lett. 166 1990 495 499
- (1990) Chem. Phys. Lett. , vol.166 , pp. 495-499
- Wallington, T.J.¹ Japar, S.M.²

3
- 0000023287
- T.J. Wallington, and S.M. Japar Chem. Phys. Lett. 167 1990 513 518
- (1990) Chem. Phys. Lett. , vol.167 , pp. 513-518
- Wallington, T.J.¹ Japar, S.M.²

4
- 0001047608
- T.J. Wallington, P. Dagaut, and M.J. Kurylo Chem. Rev. 92 1992 667 710
- (1992) Chem. Rev. , vol.92 , pp. 667-710
- Wallington, T.J.¹ Dagaut, P.² Kurylo, M.J.³

5
- 33751390848
- F. Wu, and R.W. Carr J. Phys. Chem. 96 1992 1743 1748
- (1992) J. Phys. Chem. , vol.96 , pp. 1743-1748
- Wu, F.¹ Carr, R.W.²

6
- 0027020812
- K.J. Hughes, P.A. Halford-Maw, P.D. Lightfoot, T. Turányi, and M.J. Pilling Symp. (Int.) Combust. [Proc.] 24 1992 645 652
- (1992) Symp. (Int.) Combust. [Proc.] , vol.24 , pp. 645-652
- Hughes, K.J.¹ Halford-Maw, P.A.² Lightfoot, P.D.³ Turányi, T.⁴ Pilling, M.J.⁵

7
- 33751385193
- F.F. Fenter, P.D. Lightfoot, J.T. Niiranen, and D. Gutman J. Phys. Chem. 97 1993 5313 5320
- (1993) J. Phys. Chem. , vol.97 , pp. 5313-5320
- Fenter, F.F.¹ Lightfoot, P.D.² Niiranen, J.T.³ Gutman, D.⁴

8
- 0027020811
- K.A. Sahetchian, R. Rigny, J. Tardieu de Maleissye, L. Batt, M. Anwar Khan, and S. Mathews Proc. Combust. Inst. 24 1992 637 643
- (1992) Proc. Combust. Inst. , vol.24 , pp. 637-643
- Sahetchian, K.A.¹ Rigny, R.² Tardieu De Maleissye, J.³ Batt, L.⁴ Anwar Khan, M.⁵ Mathews, S.⁶

9
- 0000938320
- S.W. Benson J. Phys. Chem. 100 1996 13544 13547
- (1996) J. Phys. Chem. , vol.100 , pp. 13544-13547
- Benson, S.W.¹

10
- 0003184447
- S.L. Khursan, and V.S. Martem'yanov Russ. J. Phys. Chem. (Engl. Trans.) 65 1991 321 325
- (1991) Russ. J. Phys. Chem. (Engl. Trans.) , vol.65 , pp. 321-325
- Khursan, S.L.¹ Martem'Yanov, V.S.²

11
- 0031553236
- T.H. Lay, and J.W. Bozzelli J. Phys. Chem. 101 1997 9505 9510
- (1997) J. Phys. Chem. , vol.101 , pp. 9505-9510
- Lay, T.H.¹ Bozzelli, J.W.²

12
- 0030593417
- T.P.W. Jungkamp, and J.H. Seinfeld Chem. Phys. Lett. 257 1996 15 22
- (1996) Chem. Phys. Lett. , vol.257 , pp. 15-22
- Jungkamp, T.P.W.¹ Seinfeld, J.H.²

13
- 0030134506
- T.H. Lay, L.N. Krasnoperov, C.A. Venanzi, and J.W. Bozzelli J. Phys. Chem. A 100 1996 8240 8249
- (1996) J. Phys. Chem. a , vol.100 , pp. 8240-8249
- Lay, T.H.¹ Krasnoperov, L.N.² Venanzi, C.A.³ Bozzelli, J.W.⁴

14
- 0013453827
- V. Catoire, R. Lesclaux, W.F. Schneider, and T.J. Wallington J. Phys. Chem. 100 1996 14356 14371
- (1996) J. Phys. Chem. , vol.100 , pp. 14356-14371
- Catoire, V.¹ Lesclaux, R.² Schneider, W.F.³ Wallington, T.J.⁴

15
- 0001358573
- V.D. Knyazev, and I.R. Slage J. Phys. Chem. A 102 1998 1770 1778
- (1998) J. Phys. Chem. a , vol.102 , pp. 1770-1778
- Knyazev, V.D.¹ Slage, I.R.²

16
- 0034274837
- H. Sun, C.-J. Chen, and J.W. Bozzelli J. Phys. Chem. A 104 2000 8270 8282
- (2000) J. Phys. Chem. a , vol.104 , pp. 8270-8282
- Sun, H.¹ Chen, C.-J.² Bozzelli, J.W.³

17
- 0000308682
- W.F. Schneider, and T.J. Wallington J. Phys. Chem. 97 1993 12783 12788
- (1993) J. Phys. Chem. , vol.97 , pp. 12783-12788
- Schneider, W.F.¹ Wallington, T.J.²

18
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98W (Revision 5.1), Gaussian, Inc., Pittsburgh, PA, 1998.
- (1998) Gaussian 98W (Revision 5.1)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery, J.A.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

19
- 84873055189
- Wiley New York
- W.J. Hehre, L. Radom, P.V.R. Schleyer, and J.A. Pople Ab initio Molecular Orbital Theory 1986 Wiley New York
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

20
- 33751157732
- P.J. Stephens, F.J. Devlin, C.F. Chablovski, and M.J. Frisch J. Phys. Chem. 98 1994 11623 11627
- (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
- Stephens, P.J.¹ Devlin, F.J.² Chablovski, C.F.³ Frisch, M.J.⁴

21
- 34250817103
- A.D. Becke J. Chem. Phys. 98 1993 1372 1377
- (1993) J. Chem. Phys. , vol.98 , pp. 1372-1377
- Becke, A.D.¹

22
- 0345491105
- C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
- (1988) Phys. Rev. B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

23
- 84877748749
- J.M.L. Martin, J. El-Yazal, and J.-P. Francois Mol. Phys. 86 1995 1437 1450
- (1995) Mol. Phys. , vol.86 , pp. 1437-1450
- Martin, J.M.L.¹ El-Yazal, J.² Francois, J.-P.³

24
- 4243809876
- C.W. Bauschlicher Jr., and H. Partridge Chem. Phys. Lett. 240 1995 533 540
- (1995) Chem. Phys. Lett. , vol.240 , pp. 533-540
- Bauschlicher Jr., C.W.¹ Partridge, H.²

25
- 0000109748
- L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople J. Chem. Phys. 106 1997 1063 1079
- (1997) J. Chem. Phys. , vol.106 , pp. 1063-1079
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

26
- 0011083273
- A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502 16513
- (1996) J. Phys. Chem. , vol.100 , pp. 16502-16513
- Scott, A.P.¹ Radom, L.²

27
- 29144478940
- Tours, France
- M. Tyblewsky, R. Meyer, and A. Bauder 8th Colloquium on High Resolution Molecular Spectroscopy Tours, France 1983
- (1983) 8th Colloquium on High Resolution Molecular Spectroscopy
- Tyblewsky, M.¹ Meyer, R.² Bauder, A.³

28
- 0004020016
- Z. Alfassi Wiley Chichester
- S.W. Benson, and N. Cohen Z. Alfassi Peroxyl Radicals 1997 Wiley Chichester 49
- (1997) Peroxyl Radicals , pp. 49
- Benson, S.W.¹ Cohen, N.²

29
- 0003878179
- fourth ed. Hemisphere Publishing Corp New York
- L.V. Gurvich, I.V. Veyts, and C.B. Alcock Thermodynamic Properties of Individual Substances, vol. 2 fourth ed. 1991 Hemisphere Publishing Corp New York
- (1991) Thermodynamic Properties of Individual Substances, Vol. 2
- Gurvich, L.V.¹ Veyts, I.V.² Alcock, C.B.³

30
- 0000626886
- NIST-JANAF Thermochemical Tables
- fourth ed.
- M.W. Chase Jr., NIST-JANAF Thermochemical Tables, fourth ed., J. Phys. Chem. Ref. Data, Monograph 9 (1998) 1-1951.
- (1998) J. Phys. Chem. Ref. Data, Monograph , vol.9 , pp. 1-1951
- Chase Jr., M.W.¹

31
- 0003596638
- Jet Propulsion Laboratory (JPL) Publication 97-4, JPL, California Institute of Technology, Pasadena, CA
- W.B. DeMore, S.P. Sander, D.M. Golden, R.F. Hampson, M.J. Kurylo, C.J. Howard, A.R. Ravishankara, C.E. Kolb, M.J. Molina, Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation Number 12, Jet Propulsion Laboratory (JPL) Publication 97-4, JPL, California Institute of Technology, Pasadena, CA, 1997.
- (1997) Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation Number 12
- DeMore, W.B.¹ Sander, S.P.² Golden, D.M.³ Hampson, R.F.⁴ Kurylo, M.J.⁵ Howard, C.J.⁶ Ravishankara, A.R.⁷ Kolb, C.E.⁸ Molina, M.J.⁹

32
- 0346705822
- M. Litorja, and B. Ruscic J. Electron Spectrosc. Relat. Phenom. 97 1998 131 146
- (1998) J. Electron Spectrosc. Relat. Phenom. , vol.97 , pp. 131-146
- Litorja, M.¹ Ruscic, B.²

33
- 0003464216
- National Institute of Standards and Technology, Gaithersburg, MD
- W.G. Mallard (Ed.), NIST Chemistry WebBook, NIST Standard Reference Database 69, November 1998 Release, National Institute of Standards and Technology, Gaithersburg, MD, 1998.
- (1998) NIST Chemistry WebBook, NIST Standard Reference Database 69, November 1998 Release
- Mallard, W.G.¹

34
- 0035802353
- S.J. Blanksby, T.M. Ramond, G.E. Davico, M.R. Nimlos, S. Kato, V.M. Bierbaum, W.C. Lineberger, G.B. Ellison, and M. Okumura J. Am. Chem. Soc. 123 2001 9585 9596
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 9585-9596
- Blanksby, S.J.¹ Ramond, T.M.² Davico, G.E.³ Nimlos, M.R.⁴ Kato, S.⁵ Bierbaum, V.M.⁶ Lineberger, W.C.⁷ Ellison, G.B.⁸ Okumura, M.⁹

35
- 0001134243
- E.P. Clifford, P.G. Wenthold, R. Gareyev, W.C. Lineberger, C.H. DePuy, V.M. Bierbaum, and G.B. Ellison J. Chem. Phys. 109 1998 10293 10310
- (1998) J. Chem. Phys. , vol.109 , pp. 10293-10310
- Clifford, E.P.¹ Wenthold, P.G.² Gareyev, R.³ Lineberger, W.C.⁴ Depuy, C.H.⁵ Bierbaum, V.M.⁶ Ellison, G.B.⁷

36
- 0000331033
- D. Cremer J. Chem. Phys. 69 1978 4440 4455
- (1978) J. Chem. Phys. , vol.69 , pp. 4440-4455
- Cremer, D.¹

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