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C. Schulz and H. Dürr, in Photochromism, H. Dürr and H. Bouas-Laurent (Ed.), Elsevier, Amsterdam, 1990, p. 193.
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Schulz, C.1
Dürr, H.2
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H. Dürr, in CRC Handbook of Organic Photochemistry and Photobiology, W. H. Horspool and P. S. Song (Ed.), CRC Press, Boca Raton, 1995, p. 1121.
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CRC Handbook of Organic Photochemistry and Photobiology
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Dürr, H.1
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A. Hassner (Ed.), Wiley, New York
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H. W. Heine, in Small Rings, Part 2, A. Hassner (Ed.), Wiley, New York, 1983, p. 547.
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Small Rings
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Heine, H.W.1
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6
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0000399183
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D. Klaman (Ed.), Thieme, Stuttgart
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E. Schmitz, Houben-Weyl Meth. Org. Chem., D. Klaman (Ed.), Thieme, Stuttgart, 1992, vol. E16C, p. 678.
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Houben-Weyl Meth. Org. Chem.
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Schmitz, E.1
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P. de Mayo (Ed.), Academic Press, New York
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M. Nastasi and J. Streith, in Rearrangements in Ground and Excited States, vol. 3, P. de Mayo (Ed.), Academic Press, New York, 1980, p. 445 and references cited therein.
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Rearrangements in Ground and Excited States
, vol.3
, pp. 445
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Nastasi, M.1
Streith, J.2
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0042538466
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W. H. Horspool and P. S. Song (Ed.), CRC Press, Boca Raton
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T. Tsuchiya, in CRC Handbook of Organic Photochemistry and Photobiology, W. H. Horspool and P. S. Song (Ed.), CRC Press, Boca Raton, 1995, p. 892.
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CRC Handbook of Organic Photochemistry and Photobiology
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Tsuchiya, T.1
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14
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85034333361
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Benzodiazirines have been postulated as intermediates in the photochemical rearrangement of N-iminopyridinium ylides, but no direct evidence has been found for such compounds10a
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Benzodiazirines have been postulated as intermediates in the photochemical rearrangement of N-iminopyridinium ylides, but no direct evidence has been found for such compounds10a.
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17
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0000349036
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A. Padwa (Ed.), Wiley, New York
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R. Grashey, in 1,3 Dipolar Cycloadditions, A. Padwa (Ed.), Wiley, New York, 1984, vol. 1, p. 733.
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1,3 Dipolar Cycloadditions
, vol.1
, pp. 733
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Grashey, R.1
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19
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85034366393
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The systematic name of compound 1b is 8H-3a,8,8a-triazacyclopent[a]indene. 1c is the corresponding 1,3-dimethyl derivative
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The systematic name of compound 1b is 8H-3a,8,8a-triazacyclopent[a]indene. 1c is the corresponding 1,3-dimethyl derivative.
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24
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85034335461
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Rev. A7Gaussian, Inc., Pittsburgh, PA
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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. Pommelli, 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, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian 98, Rev. A7 Gaussian, Inc., Pittsburgh, PA, 1998.
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(1998)
Gaussian
, vol.98
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-
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
Pommelli, 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
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Challacombe, M.48
Gill, P.M.W.49
Johnson, B.G.50
Chen, W.51
Wong, M.W.52
Andres, J.L.53
Gonzalez, C.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
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30
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85034378276
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We also attempted to calculate the excited-state electronic structure of compounds 1 by the CASPT2 method. However, this turned out to be difficult because on inclusion of higher roots in the state-averaging CASSCF procedure the nature of the first excited state changed completely from that which is obtained on averaging only the lowest two roots. Normal CASPT2 perturbation theory proved incapable of rectifying this and consequently the corresponding predictions were unsatisfactory. Note, however, that this particular difficulty with CASSCF has no bearing on the application of this procedure in the remainder of the present work
-
We also attempted to calculate the excited-state electronic structure of compounds 1 by the CASPT2 method. However, this turned out to be difficult because on inclusion of higher roots in the state-averaging CASSCF procedure the nature of the first excited state changed completely from that which is obtained on averaging only the lowest two roots. Normal CASPT2 perturbation theory proved incapable of rectifying this and consequently the corresponding predictions were unsatisfactory. Note, however, that this particular difficulty with CASSCF has no bearing on the application of this procedure in the remainder of the present work.
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31
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85034378768
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The systematic name of compound 2b is: 2aH-2b,6b,6c-triazabenzo[a]cyclopropa[cd]pentalene. Compound 2c is the corresponding 1,2a-dimethyl derivative
-
The systematic name of compound 2b is: 2aH-2b,6b,6c-triazabenzo[a]cyclopropa[cd]pentalene. Compound 2c is the corresponding 1,2a-dimethyl derivative.
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37
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85034368723
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1 state averaging, whereas the latter were calculated with CASSCF wavefunctions optimized for the ground states only
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1 state averaging, whereas the latter were calculated with CASSCF wavefunctions optimized for the ground states only.
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