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Volumn 100, Issue 39, 1996, Pages 15774-15784

Comparative study of ethane and propane cation radicals by B3LYP density functional and high-level ab initio methods

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EID: 0000207184     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961092a     Document Type: Article
Times cited : (59)

References (71)
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    • note
    • 2ν. propane cation radical took 3 and 21 days, respectively, on a single-user SGI Power Challenge R8000 workstation with 256 MB of RAM and ample disk space. In comparison, corresponding B3LYP/6-311G(d,p) computations only took a total of 11 h for both jobs on a 96 MB dual-user R6000 workstation!
  • 38
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    • For general discussions of this technique
    • (a) Chipman, D. M. J. Chem. Phys. 1983, 78, 3112. For general discussions of this technique, see:
    • (1983) J. Chem. Phys. , vol.78 , pp. 3112
    • Chipman, D.M.1
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    • Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers
    • For a general discussion of the choice of basis sets, see: Feller, D.; Davidson, E. R. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions. In Reviews Compututational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: 1990, 1, p 1.
    • (1990) Reviews Compututational Chemistry , vol.1
    • Feller, D.1    Davidson, E.R.2
  • 47
    • 33751158074 scopus 로고
    • Successful applications of the B3LYP method for the prediction of ESR parameters with flexible basis sets that include extra, very tight s-functions are published; see, for example, ref 13c and (a) Adamo, C.; Barone, V.; Fortunelli, A. J. Chem. Phys. 1994, 98, 8648.
    • (1994) J. Chem. Phys. , vol.98 , pp. 8648
    • Adamo, C.1    Barone, V.2    Fortunelli, A.3
  • 48
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    • (b) Adamo, C.; Barone, V.; Fortunelli, A. J. Chem. Phys. 1995, 102, 384. It should be pointed out, however, that the B3LYP/6-311G(d,p)-computed hyperfine coupling constants for methyl radical [a(C) = 26.0 G; a(H) = -23.0 G] are in excellent agreement with the benchmark experimental data cited in these papers [a(C) = 27.0 G; a(H) = -23.0 G].
    • (1995) J. Chem. Phys. , vol.102 , pp. 384
    • Adamo, C.1    Barone, V.2    Fortunelli, A.3
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    • Publication report NSRDS-NBS 71; National Bureau of Standards, Department of Commerce: Washington DC, 20234; Library of Congress Catalog Card Number 82-2095.
    • Levin, R. D.; Lias, S. G. Ionization Potential and Appearance Potential Measurements 1971-1981; Publication report NSRDS-NBS 71; National Bureau of Standards, Department of Commerce: Washington DC, 20234; Library of Congress Catalog Card Number 82-2095.
    • Ionization Potential and Appearance Potential Measurements 1971-1981
    • Levin, R.D.1    Lias, S.G.2
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    • note
    • g.
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    • Lias, S. G., Liebman, J. F., Levin, R. D., Kafafi, S. A., Eds.; National Institute of Standards and Technology; Gaithersburg, MD 20899; version 2.02 by Stein, S. E., 1994.
    • IST Standard Reference Database 25: Structures and Properties; Lias, S. G., Liebman, J. F., Levin, R. D., Kafafi, S. A., Eds.; National Institute of Standards and Technology; Gaithersburg, MD 20899; version 2.02 by Stein, S. E., 1994.
    • Standard Reference Database 25: Structures and Properties
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    • note
    • 32b,c
  • 66
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    • Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
    • The pictures in 1 contain the unpaired electron only in the C-C bond. However, as shown by NBO analysis (Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0 Program; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 1996), each left/right structure contains contributions from both the C-C and the in-plane C-H bonds. The symmetry arguments as well as the essential features contained in Figure 4 are not affected by use of the simplified pictures.
    • (1996) NBO 4.0 Program
    • Glendening, E.D.1    Badenhoop, J.K.2    Reed, A.E.3    Carpenter, J.E.4    Weinhold, F.5
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    • Bertran, J., Csizmadia, I., Eds.; NATO ASI Series Vol. C267, Kluwer Academic: Dordrecht
    • 1 (eq 1a). See: Shaik, S. In New Concepts for Understanding Organic Reactions; Bertran, J., Csizmadia, I., Eds.; NATO ASI Series Vol. C267, Kluwer Academic: Dordrecht, 1989; p 165.
    • (1989) New Concepts for Understanding Organic Reactions , pp. 165
    • Shaik, S.1
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    • note
    • 2 rocking motion.


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