96
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
N
N
N
N
N
Fig. 2.94 9-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9 -phenyl-9H,9 H-3,3 -bicarbazole
(BCzT) molecule based on the molecular design. Adapted with permission from Shizu et al. (2015b).
Copyright 2015 American Chemical Society
References
A. Ambrosetti, P. L. Silverstrelli, J. Phys. Chem. C 115, 3695–3702 (2011)
R.F.W. Bader, Chem. Rev. 91, 893–928 (1991)
F. Bartha, F. Bogár, A. Peeters, C. van Alsenoy, V. van Doren, Phys. Rev. B 62(10), 142–150 (2000)
M.N. Berberan-Santos, J.M.M. Garcia, J. Am. Chem. Soc. 118, 9391–9394 (1996)
A.D. Buckingham, Quart. Rev. Chem. Soc. 13, 183–214 (1959)
A.D. Buckingham, B.J. Orr, Quart. Rev. Chem. Soc. 21, 195–212 (1967)
C. van Caillie, R.D. Amos, Chem. Phys. Lett. 308, 249–255 (1999)
M. Carnell, S. Grimme, S.D. Peyerimhoff, Chem. Phys. 179, 385–394 (1994)
J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives (Oxford
University Press, Oxford, 1995)
E. Clar, The Aromatic Sextet, Chap. 3 (Wiley, New York, 1972)
J.B. Collins, A. Streitwieser Jr., J. Comput. Chem. 1, 81–87 (1980)
J.D. Cox, G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic
Press, New York, 1970)
S. Dasgupta, W.B. Hammond, W.A. Goddard III, J. Am. Chem. Soc. 118, 12291–12301 (1996)
W.I.F. David, R.M. Ibberson, J.C. Mathewman, K. Prassides, T.J.S. Dennis, J.P. Hare, H.W. Kroto,
R. Taylor, D.R.M. Walton, Nature, 353, 147–149 (1991).
M.J.S. Dewar, The Molecular Orbital Theory of Organic Chemistry, Chap. 6 (McGraw-Hill, New
York, 1969)
C. Edmiston, K. Ruedenberg, Rev. Mod. Phys. 35, 457–465 (1963)
Ö. Farkas, H.B. Schlegel, J. Chem. Phys. 111, 10806–10814 (1999)
A. Fernández-Ramos, J.A. Miller, S.J. Klippenstein, D.G. Truhlar, Chem. Rev. 106, 4518–4584
(2006)
W.H. Flygare, R.C. Benson, Mol. Phys. 20, 225–250 (1971)
J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. A 96, 135–149 (1992)
J.M. Foster, S.F. Boys, Rev. Mod. Phys. 32, 300–302 (1960)
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
N
N
N
N
N
Fig. 2.94 9-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9 -phenyl-9H,9 H-3,3 -bicarbazole
(BCzT) molecule based on the molecular design. Adapted with permission from Shizu et al. (2015b).
Copyright 2015 American Chemical Society
References
A. Ambrosetti, P. L. Silverstrelli, J. Phys. Chem. C 115, 3695–3702 (2011)
R.F.W. Bader, Chem. Rev. 91, 893–928 (1991)
F. Bartha, F. Bogár, A. Peeters, C. van Alsenoy, V. van Doren, Phys. Rev. B 62(10), 142–150 (2000)
M.N. Berberan-Santos, J.M.M. Garcia, J. Am. Chem. Soc. 118, 9391–9394 (1996)
A.D. Buckingham, Quart. Rev. Chem. Soc. 13, 183–214 (1959)
A.D. Buckingham, B.J. Orr, Quart. Rev. Chem. Soc. 21, 195–212 (1967)
C. van Caillie, R.D. Amos, Chem. Phys. Lett. 308, 249–255 (1999)
M. Carnell, S. Grimme, S.D. Peyerimhoff, Chem. Phys. 179, 385–394 (1994)
J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives (Oxford
University Press, Oxford, 1995)
E. Clar, The Aromatic Sextet, Chap. 3 (Wiley, New York, 1972)
J.B. Collins, A. Streitwieser Jr., J. Comput. Chem. 1, 81–87 (1980)
J.D. Cox, G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic
Press, New York, 1970)
S. Dasgupta, W.B. Hammond, W.A. Goddard III, J. Am. Chem. Soc. 118, 12291–12301 (1996)
W.I.F. David, R.M. Ibberson, J.C. Mathewman, K. Prassides, T.J.S. Dennis, J.P. Hare, H.W. Kroto,
R. Taylor, D.R.M. Walton, Nature, 353, 147–149 (1991).
M.J.S. Dewar, The Molecular Orbital Theory of Organic Chemistry, Chap. 6 (McGraw-Hill, New
York, 1969)
C. Edmiston, K. Ruedenberg, Rev. Mod. Phys. 35, 457–465 (1963)
Ö. Farkas, H.B. Schlegel, J. Chem. Phys. 111, 10806–10814 (1999)
A. Fernández-Ramos, J.A. Miller, S.J. Klippenstein, D.G. Truhlar, Chem. Rev. 106, 4518–4584
(2006)
W.H. Flygare, R.C. Benson, Mol. Phys. 20, 225–250 (1971)
J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. A 96, 135–149 (1992)
J.M. Foster, S.F. Boys, Rev. Mod. Phys. 32, 300–302 (1960)