-
1
-
-
2942580883
-
-
Balaban, A. T.; Oniciu, D. C.; Katritzky, A. R. Chem. Rev. 2004, 104, 2777.
-
(2004)
Chem. Rev.
, vol.104
, pp. 2777
-
-
Balaban, A.T.1
Oniciu, D.C.2
Katritzky, A.R.3
-
2
-
-
67949099684
-
-
Clar, E. Chem. Ber. 1939, 72, 1817.
-
(1939)
Chem. Ber.
, vol.72
, pp. 1817
-
-
Clar, E.1
-
5
-
-
0002989553
-
-
Dabestani, R.; Ivanov, I. N. Photochem., Photobiol. 1999, 70, 10.
-
(1999)
Photochem., Photobiol.
, vol.70
, pp. 10
-
-
Dabestani, R.1
Ivanov, I.N.2
-
7
-
-
33751158553
-
-
Behrens, S.; Köster, A. M.; Jug, K. J. Org. Chem. 1994, 59, 2546.
-
(1994)
J. Org. Chem.
, vol.59
, pp. 2546
-
-
Behrens, S.1
Köster, A.M.2
Jug, K.3
-
10
-
-
0041905266
-
-
Schleyer, P. v. R.; Manoharan, M.; Jiao, H. J.; Stahl, F. Org. Lett. 2001, 3, 3643.
-
(2001)
Org. Lett.
, vol.3
, pp. 3643
-
-
Schleyer, P.V.R.1
Manoharan, M.2
Jiao, H.J.3
Stahl, F.4
-
16
-
-
0036704027
-
-
Steiner, E.; Fowler, P. W.; Havenith, R. W. A. J. Phys. Chem. A 2002, 106, 7048.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 7048
-
-
Steiner, E.1
Fowler, P.W.2
Havenith, R.W.A.3
-
17
-
-
0000440196
-
-
Anusooya, Y.; Chakrabarti, A.; Pati, S. K.; Ramasesha, S. Int. J. Quantum Chem. 1998, 70, 503.
-
(1998)
Int. J. Quantum Chem.
, vol.70
, pp. 503
-
-
Anusooya, Y.1
Chakrabarti, A.2
Pati, S.K.3
Ramasesha, S.4
-
18
-
-
0033575067
-
-
Ligabue, A.; Pincelli, U.; Lazzeretti, P.; Zanasi, P. J. Am. Chem. Soc. 1999, 121, 5513.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 5513
-
-
Ligabue, A.1
Pincelli, U.2
Lazzeretti, P.3
Zanasi, P.4
-
19
-
-
0034551619
-
-
Cyrañski, M. C.; Stepién, B. T.; Krygowski, T. M. Tetrahedron 2000, 56, 9663.
-
(2000)
Tetrahedron
, vol.56
, pp. 9663
-
-
Cyrañski, M.C.1
Stepién, B.T.2
Krygowski, T.M.3
-
21
-
-
0035353486
-
-
Katritzky, A. R.; Jug, K.; Oniciu, D. C. Chem. Rev. 2001, 101, 1421.
-
(2001)
Chem. Rev.
, vol.101
, pp. 1421
-
-
Katritzky, A.R.1
Jug, K.2
Oniciu, D.C.3
-
22
-
-
0000345199
-
-
Katritzky, A. R.; Karelson, M.; Sild, S.; Krygowski, T. M.; Jug, K. J. Org. Chem. 1998, 63, 5228.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 5228
-
-
Katritzky, A.R.1
Karelson, M.2
Sild, S.3
Krygowski, T.M.4
Jug, K.5
-
24
-
-
0037154717
-
-
Cyrañski, M. K.; Krygowski, T. M.; Katritzky, A. R.; Schleyer, P. v. R. J. Org. Chem. 2002, 67, 1333.
-
(2002)
J. Org. Chem.
, vol.67
, pp. 1333
-
-
Cyrañski, M.K.1
Krygowski, T.M.2
Katritzky, A.R.3
Schleyer, P.V.R.4
-
29
-
-
0011190497
-
-
Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; van Eikema Hommes, N. J. R. J. Am. Chem. Soc. 1996, 118, 6317.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317
-
-
Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Van Eikema Hommes, N.J.R.5
-
30
-
-
0037455221
-
-
Poater, J.; Fradera, X.; Duran, M.; Solà, M. Chem. Eur. J. 2003, 9, 400.
-
(2003)
Chem. Eur. J.
, vol.9
, pp. 400
-
-
Poater, J.1
Fradera, X.2
Duran, M.3
Solà, M.4
-
31
-
-
0037416698
-
-
Poater, J.; Fradera, X.; Duran, M.; Solà, M. Chem. Eur. J. 2003, 9, 1113.
-
(2003)
Chem. Eur. J.
, vol.9
, pp. 1113
-
-
Poater, J.1
Fradera, X.2
Duran, M.3
Solà, M.4
-
32
-
-
0001874852
-
-
Chalvet, O., Daudel, R., Diner, S., Malrieu, J. P., Eds.; Reidel: Dordrecht, The Netherlands
-
Bader, R. F. W. In Localization and delocalitzation in quantum chemistry; Chalvet, O., Daudel, R., Diner, S., Malrieu, J. P., Eds.; Reidel: Dordrecht, The Netherlands, 1975; Vol. I, p 15.
-
(1975)
Localization and Delocalitzation in Quantum Chemistry
, vol.1
, pp. 15
-
-
Bader, R.F.W.1
-
33
-
-
0036026862
-
-
Fradera, X.; Poater, J.; Simon, S.; Duran, M.; Solà, M. Theor. Chem. Acc. 2002, 108, 214.
-
(2002)
Theor. Chem. Acc.
, vol.108
, pp. 214
-
-
Fradera, X.1
Poater, J.2
Simon, S.3
Duran, M.4
Solà, M.5
-
34
-
-
0000046848
-
-
Fradera, X.; Austen, M. A.; Bader, R. F. W. J. Phys. Chem. A 1999, 103, 304.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 304
-
-
Fradera, X.1
Austen, M.A.2
Bader, R.F.W.3
-
39
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
40
-
-
33751157732
-
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
41
-
-
0347170005
-
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
43
-
-
33645949559
-
-
Francl, M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Frees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654
-
-
Francl, M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Frees, D.J.6
Pople, J.A.7
-
44
-
-
0004133516
-
-
Gaussian Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M.; Peng, C.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, R.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, rev. A11; Gaussian Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Rev. A11
-
-
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
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Salvador, P.30
Dannenberg, J.J.31
Malick, D.K.32
Rabuck, A.D.33
Raghavachari, K.34
Foresman, J.B.35
Cioslowski, J.36
Ortiz, J.V.37
Baboul, A.G.38
Stefanov, B.B.39
Liu, G.40
Liashenko, A.41
Piskorz, P.42
Komaromi, I.43
Gomperts, R.44
Martin, R.L.45
Fox, D.J.46
Keith, T.47
Al-Laham, M.48
Peng, C.49
Nanayakkara, A.50
Challacombe, M.51
Gill, P.M.W.52
Johnson, B.G.53
Chen, W.54
Wong, M.W.55
Andres, J.L.56
Gonzalez, R.57
Head-Gordon, M.58
Replogle, E.S.59
Pople, J.A.60
more..
-
45
-
-
0002402076
-
-
Jeffrey, G. A.; Ruble, J. R.; McMullan, R. K.; Pople, J. A. Proc. R. Soc. A 1987, 414, 47.
-
(1987)
Proc. R. Soc. A
, vol.414
, pp. 47
-
-
Jeffrey, G.A.1
Ruble, J.R.2
McMullan, R.K.3
Pople, J.A.4
-
47
-
-
0000241986
-
-
Brock, C. P.; Dunitz, J. D.; Hirshfeld, F. L. Acta Crystallogr. 1991, B47, 789.
-
(1991)
Acta Crystallogr.
, vol.B47
, pp. 789
-
-
Brock, C.P.1
Dunitz, J.D.2
Hirshfeld, F.L.3
-
49
-
-
11744305193
-
-
Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hilton, J.F.2
Pulay, P.3
-
50
-
-
84986513726
-
-
Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. J. Comput. Chem. 1982, 3, 317.
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 317
-
-
Biegler-König, F.W.1
Bader, R.F.W.2
Tang, T.-H.3
-
51
-
-
0012803036
-
-
Poater, J.; Solà, M.; Duran, M.; Fradera, X. Theor. Chem. Acc. 2002, 107, 362.
-
(2002)
Theor. Chem. Acc.
, vol.107
, pp. 362
-
-
Poater, J.1
Solà, M.2
Duran, M.3
Fradera, X.4
-
54
-
-
0942268764
-
-
Poater, J.; García-Cruz, I.; Illas, F.; Solà, M. Phys. Chem. Chem. Phys. 2004, 6, 314.
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 314
-
-
Poater, J.1
García-Cruz, I.2
Illas, F.3
Solà, M.4
-
57
-
-
0343362681
-
-
Krygowski, T. M.; Cyrañski, M. K.; Czarnocki, Z.; Häfelinger, G.; Katritzky, A. R. Tetrahedron 2000, 56, 1783.
-
(2000)
Tetrahedron
, vol.56
, pp. 1783
-
-
Krygowski, T.M.1
Cyrañski, M.K.2
Czarnocki, Z.3
Häfelinger, G.4
Katritzky, A.R.5
-
58
-
-
1942518363
-
-
Zhigalko, M. V.; Shishkin, O. V.; Gorb, L.; Leszczynski, J. J. Mol. Struct. (THEOCHEM) 2004, 693, 153.
-
(2004)
J. Mol. Struct. (THEOCHEM)
, vol.693
, pp. 153
-
-
Zhigalko, M.V.1
Shishkin, O.V.2
Gorb, L.3
Leszczynski, J.4
-
60
-
-
0011562475
-
-
Jenneskens, L. W.; Vaneenige, E. N.; Louwen, J. N. New J. Chem. 1992, 16, 775.
-
(1992)
New J. Chem.
, vol.16
, pp. 775
-
-
Jenneskens, L.W.1
Vaneenige, E.N.2
Louwen, J.N.3
-
62
-
-
0001521890
-
-
Kraakman, P. A.; Valk, J. M.; Niederlander, H. A. G.; Brouwer, D. B. E.; Bickelhaupt, F. M.; Dewolf, W. H.; Bickelhaupt, F.; Stam, C. H. J. Am. Chem. Soc. 1990, 112, 6638.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 6638
-
-
Kraakman, P.A.1
Valk, J.M.2
Niederlander, H.A.G.3
Brouwer, D.B.E.4
Bickelhaupt, F.M.5
Dewolf, W.H.6
Bickelhaupt, F.7
Stam, C.H.8
-
63
-
-
0343440771
-
-
Gready, J. E.; Hambley, T. W.; Kakiuchi, K.; Kobiro, K.; Sternhell, S.; Tansey, C. W.; Tobe, Y. J. Am. Chem. Soc. 1990, 112, 7537.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 7537
-
-
Gready, J.E.1
Hambley, T.W.2
Kakiuchi, K.3
Kobiro, K.4
Sternhell, S.5
Tansey, C.W.6
Tobe, Y.7
-
65
-
-
0029791644
-
-
Bodwell, G. J.; Bridson, J. N.; Houghton, T. J.; Kennedy, J. W. J.; Mannion, M. R. Angew. Chem., Int. Ed. Engl. 1996, 35, 1320.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 1320
-
-
Bodwell, G.J.1
Bridson, J.N.2
Houghton, T.J.3
Kennedy, J.W.J.4
Mannion, M.R.5
-
66
-
-
0033051798
-
-
Bodwell, G. J.; Bridson, J. N.; Houghton, T. J.; Kennedy, J. W. J.; Mannion, M. R. Chem. Eur. J. 1999, 5, 1823.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 1823
-
-
Bodwell, G.J.1
Bridson, J.N.2
Houghton, T.J.3
Kennedy, J.W.J.4
Mannion, M.R.5
-
67
-
-
0037459761
-
-
Bodwell, G. J.; Bridson, J. N.; Cyrañski, M. K.; Kennedy, J. W. J.; Krygowski, T. M.; Mannion, M. R.; Miller, D. O. J. Org. Chem. 2003, 68, 2089.
-
(2003)
J. Org. Chem.
, vol.68
, pp. 2089
-
-
Bodwell, G.J.1
Bridson, J.N.2
Cyrañski, M.K.3
Kennedy, J.W.J.4
Krygowski, T.M.5
Mannion, M.R.6
Miller, D.O.7
-
69
-
-
17044409073
-
-
note
-
We have started from the B3LYP/6-31G(d) optimized geometry of H9. To fill the free valences that appeared in rings adjacent to rings D and F, we have placed hydrogen atoms with a C-H bond length of 1.07 Å. No further reoptimization has been carried out.
-
-
-
-
70
-
-
17044430978
-
-
note
-
As before the unfilled valences produced by the removal of rings A, B, and C in H9 have been covered with H atoms using C-H bond lengths of 1.07 Å.
-
-
-
-
71
-
-
0141876111
-
-
Emsley, J. W., Feeney, J., Sutcliffe, L. H., Eds.; Elsevier: Amsterdam, The Netherlands
-
Lazzeretti, P. In Progress in Nuclear Magnetic Resonance Spectroscopy; Emsley, J. W., Feeney, J., Sutcliffe, L. H., Eds.; Elsevier: Amsterdam, The Netherlands. 2000; Vol. 36, p 1.
-
(2000)
Progress in Nuclear Magnetic Resonance Spectroscopy
, vol.36
, pp. 1
-
-
Lazzeretti, P.1
-
74
-
-
6344261884
-
-
Poater, J.; Solà, M.; Viglione, R. G.; Zanasi, R. J. Org. Chem. 2004, 69, 7537.
-
(2004)
J. Org. Chem.
, vol.69
, pp. 7537
-
-
Poater, J.1
Solà, M.2
Viglione, R.G.3
Zanasi, R.4
|