Theoretical comparative study of free base porphyrin, chlorin, bacteriochlorin, and isobacteriochlorin: Evaluation of the potential roles of ab initio Hartree-Fock and density functional theories in hydroporphyrin chemistry

Journal of Physical Chemistry B

Volumn 101, Issue 16, 1997, Pages 3290-3297

  Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001203080     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp964069y     Document Type: Review

References (49)

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5. Almlöf, J.; Fischer, T. H.; Gassman, P. G.; Ghosh, A.; Häser, M. J. Phys. Chem. 1993, 97, 10964.
6. First-principles calculations on porphyrin: (a) Ghosh, A.; Almlöf, J.; Gassman, P. G. Chem. Phys. Lett. 1991, 186, 113. (b) Ghosh, A.; Almlöf, J. Chem. Phys. Lett. 1993, 213, 519. (c) Merchan, M.; Orti, E.; Roos, B. O. Chem. Phys. Lett. 1994, 226, 27.
7. First-principles calculations on porphyrin: (a) Ghosh, A.; Almlöf, J.; Gassman, P. G. Chem. Phys. Lett. 1991, 186, 113. (b) Ghosh, A.; Almlöf, J. Chem. Phys. Lett. 1993, 213, 519. (c) Merchan, M.; Orti, E.; Roos, B. O. Chem. Phys. Lett. 1994, 226, 27.
8. First-principles calculations on porphyrin: (a) Ghosh, A.; Almlöf, J.; Gassman, P. G. Chem. Phys. Lett. 1991, 186, 113. (b) Ghosh, A.; Almlöf, J. Chem. Phys. Lett. 1993, 213, 519. (c) Merchan, M.; Orti, E.; Roos, B. O. Chem. Phys. Lett. 1994, 226, 27.
9. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
10. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
11. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
12. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
13. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
14. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
15. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
16. For additional examples of geometry optimizations at this level of theory and comparisons with experiment, see: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959. (d) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. Engl. 1996, 35, 770; Angew. Chem. 1996, 108, 846. (e) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (f) Vangberg, T.; Ghosh, A. J. Phys. Chem. B 1997, 101, 1496.
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