-
1
-
-
33751582120
-
-
note
-
The cis-trans designations of the disposition of R groups will be used throughout since there is no ambiguity in using such, and not all isomers to be considered are alkenes.
-
-
-
-
4
-
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0003820790
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Brückner, R. Advanced Organic Chemistry; Harcourt Academic Press: San Diego, CA, 2002; p 636.
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Sorrell, T.N.1
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33751582752
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Dewald, R.R.1
Ekstein, C.J.2
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11
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33751561476
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Personal communication, June 22
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Carey, F. A. Personal communication, June 22, 2006. Professor Carey brought ref 10 to our attention.
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(2006)
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Carey, F.A.1
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13
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0036025403
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Nandi, S.4
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0003698548
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, vol.2
, pp. 53-86
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-
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20
-
-
33751585045
-
-
The National Institute of Standards and Technology (NIST) maintains the excellent Gas-Phase Ion Thermochemistry tutorial at http://webbook.nist.gov/ chemistry/ion/#A.
-
-
-
-
21
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0005815564
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2542495781
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Radicals
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Moss, R. A., Platz, M. S., Maitland Jones, J., Eds.; Wiley-Interscience: Hoboken, NJ, Chapter 4
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33845373650
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Freiser, B.S.2
Squires, R.R.3
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31
-
-
33751563359
-
-
note
-
Standard notation is used throughout to report the level of various computations. For example, MP2/6-31G(d)//6-31G(d) means that a geometry optimization using a 6-31G(d) basis was carried out followed by a single-point energy computation using an MP2 level treatment with a 6-31G(d) basis.
-
-
-
-
35
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0001369896
-
Quantum Mechanics/Molecular Mechanics (QM/MM)
-
Schleyer, P. v. R., Ed.; J. Wiley and Sons: New York
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(1998)
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, pp. 2343-2350
-
-
Tomasi, J.1
Pomelli, C.S.2
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37
-
-
33751557509
-
-
see
-
This value corresponds to the best estimate for liquid ammonia (239.8 K, -33.3°C); see http://www.asiinstr.com/technicalDielectric%20Constants.htm.
-
-
-
-
38
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0038755996
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Li, H.; Powell, C. S.; Jensen, J. H. Theor. Chim. Acc. 2003, 109, 71-84.
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Li, H.1
Powell, C.S.2
Jensen, J.H.3
-
40
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84893169025
-
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Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
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, vol.14
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Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
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46
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0035834361
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Wang, X.-B.; Yang, X.; Nicholas, J. B.; Wang, L.-S. Science 2001, 294, 1322-1325.
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Wang, X.-B.1
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47
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13444283475
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Roos, G.1
DeProft, F.2
Geerlings, P.3
-
51
-
-
33751563197
-
-
note
-
acid gas phase values, the qualitative conclusions are deemed valid.
-
-
-
-
52
-
-
33751581776
-
-
July release
-
The National Institute of Standards and Technology (NIST) maintains the excellent Standard Reference Database at http://webbook.nist.gov/chemistry, July 2005 release.
-
(2005)
-
-
-
53
-
-
0001716279
-
-
Gordon, M. S.; Damrauer, R.; Krempp, M. J. Phys. Chem. 1993, 97, 7820-7822.
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-
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Gordon, M.S.1
Damrauer, R.2
Krempp, M.3
-
54
-
-
33751558477
-
-
note
-
In the gas phase, the "removal" of a proton is always endothermic because solvent effects cannot work their wonders. The greater the magnitude of a gas-phase acidity, the weaker the acid is.
-
-
-
-
55
-
-
33751576215
-
-
note
-
In several cases, the "core" species with ten explicit ammonia molecules has migrated to the surface during optimization. In addition, frequency analysis of some optimized runs gave quite small negative force constants (somewhat less correctly, small imaginary frequencies). Since such structures are then "plunged" into an ammonia solvent bath in the PCM analysis, the small negative force constants are not considered to be critical.
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