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1
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85029990285
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2
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2.
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6
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-
0001690309
-
Furazane (1,2,5-oxadiazole), furazan-2-oxide (furoxane, 1,2,5-oxadiazol-2-oxide), benzofurazane (2,1,3-benzoxadiazole) und benzofurazan-1-oxide (benzofuroxane, 2,1,3-benzoxadiazol-1-oxide)
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Houben Weyl, Schaumann, E. Ed; Thieme Verlag: Stuttgart
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b) Friedrichsen, W. Furazane (1,2,5-Oxadiazole), Furazan-2-oxide (Furoxane, 1,2,5-Oxadiazol-2-oxide), Benzofurazane (2,1,3-Benzoxadiazole) und Benzofurazan-1-oxide (Benzofuroxane, 2,1,3-Benzoxadiazol-1-oxide). In Houben Weyl, Methoden der Organischen Chemie; Schaumann, E. Ed; Thieme Verlag: Stuttgart, 1994; Bd E8c; pp. 648.
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Friedrichsen, W.1
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7
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85029984768
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3,5
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3,5.
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b) Dunkin, I. R.; Lynch, M. A.; Boulton, A. J.; Henderson, N. J. Chem. Soc., Chem. Comm. 1991, 1178.
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13
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0015973665
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See also: a) Calzaferri, G.; Gleiter, R.; Knauer, K.-H.; Martin, H.-D.; Schmidt, E. Angew. Chem. 1974, 86, 52; Angew. Chem., Int. Ed. Engl. 1974, 13, 86.
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Calzaferri, G.1
Gleiter, R.2
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Martin, H.-D.4
Schmidt, E.5
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14
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84943480386
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See also: a) Calzaferri, G.; Gleiter, R.; Knauer, K.-H.; Martin, H.-D.; Schmidt, E. Angew. Chem. 1974, 86, 52; Angew. Chem., Int. Ed. Engl. 1974, 13, 86.
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16
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85030000400
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a) Hasiotis, C.; Gallos, J. K.; Kokkinidis, G. Electrochim. Acta 1993, 38, 989.
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85029981390
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Friedrichsen, W. J. Chem. Res. (S) 1995, 120; (M) 0878-0889.
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J. Chem. Res. (M)
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26
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0039795084
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For an early report on the effect of substituents on the relative stability of furoxan isomers see: Andrionov, V. G.; Shokhen, M. A.; Eremeev, A. V.; Barmina, S. V. Chem. Het. Comp. (Engl. Transl.) 1986, 214; Khim. Geterotsikl. Soedin. 1986, 264.
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Andrionov, V.G.1
Shokhen, M.A.2
Eremeev, A.V.3
Barmina, S.V.4
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27
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25044466124
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For an early report on the effect of substituents on the relative stability of furoxan isomers see: Andrionov, V. G.; Shokhen, M. A.; Eremeev, A. V.; Barmina, S. V. Chem. Het. Comp. (Engl. Transl.) 1986, 214; Khim. Geterotsikl. Soedin. 1986, 264.
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and references cited within these papers
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Bickelhaupt, F.M.1
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37
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85029986414
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18,19 and will not be repeated here
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18,19 and will not be repeated here.
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39
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0345491105
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Lee, C.; Young, W; Parr, R. G. Phys. Rev. 1988, B37, 785.
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85029987562
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24
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24.
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41
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84887525551
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Gaussian, Inc., Pittsburgh PA
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a) Gaussian 92/DFT, Revision G.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1993.
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Gaussian 92/DFT, Revision G.3
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Trucks, G.W.2
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Gill, P.M.W.4
Johnson, B.G.5
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Robb, M.A.8
Head-Gordon, M.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
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Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
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42
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84887525551
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Gaussian, Inc., Pittsburg PA
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b) Gaussian 92, Revision E.2, M. J. Frisch, G. W. Trucks, M. Head-Gorden, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburg PA, 1992.
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Gaussian 92, Revision E.2
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Frisch, M.J.1
Trucks, G.W.2
Head-Gorden, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
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43
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85029983790
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26)
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26).
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44
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84943383101
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Two fused five-membered heterocyclic rings: (ii) non-classical systems
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Katritzky, A. R.; Rees, C. W. Eds.; Pergamon Press: Oxford
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Ramsden, C. A. Two Fused Five-Membered Heterocyclic Rings: (ii) Non-classical Systems. In Comprehensive Heterocyclic Chemistry, Katritzky, A. R.; Rees, C. W. Eds.; Pergamon Press: Oxford, 1984; vol. 6; pp. 1027.
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Comprehensive Heterocyclic Chemistry
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Ramsden, C.A.1
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45
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85029988192
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28
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28.
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46
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0001115268
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a) Matsumoto, A.; Yoshida, M.; Simamura, O. Bull. Chem. Soc. Jpn. 1974, 47, 1493.
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Heterocycles
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0000919676
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Gleiter, R.1
Bartetzko, R.2
Brahler, G.3
Bock, H.4
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50
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85029978644
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Concerning the geometry of thieno[2,3-c][1,2,5]oxadiazole 1-(3-) oxide there are no significant differences between 6-31G* and 6-31+G* (6-311G*, 6-311G**) basis sets. Therefore only the former basis set (6-31G*) has been applied to our calculations
-
Concerning the geometry of thieno[2,3-c][1,2,5]oxadiazole 1-(3-) oxide there are no significant differences between 6-31G* and 6-31+G* (6-311G*, 6-311G**) basis sets. Therefore only the former basis set (6-31G*) has been applied to our calculations.
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-
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51
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85029996649
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33
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33.
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54
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85029991198
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A syn conformer of type 7 with both oxygen atoms on the same side of the molecule seems not to be a minimum on the PES
-
A syn conformer of type 7 with both oxygen atoms on the same side of the molecule seems not to be a minimum on the PES.
-
-
-
-
55
-
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85029989050
-
-
note
-
24 remedy this deficiency of the BLYP functional.
-
-
-
-
57
-
-
85029994969
-
-
note
-
38. According to our own calculations the energy difference ΔΕ is reduced considerably after inclusion of electron correlation (ΔΕ = 34.1, 11.9, 15.1, 15.1 kcal/mol (RHF/6-31G*, MP2/6-31G*//6-31G*, MP4/6-31G*//6-31G*, BLYP/6-31G*)).
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58
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37049076561
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Butler, R. N.; Daly, K. M.; McMahon, J. M.; Burke, L. A. J. Chem. Soc., Perkin Trans. 1 1995, 1083.
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J. Chem. Soc., Perkin Trans. 1
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Butler, R.N.1
Daly, K.M.2
McMahon, J.M.3
Burke, L.A.4
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