Cis-trans isomerism in porphyrin isomers

Journal of Physical Chemistry B

Volumn 101, Issue 27, 1997, Pages 5459-5462

  Ghosh, Abhik ^a   Jynge, Knut ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; CONFORMATIONS;

DENSITY FUNCTIONAL THEORY (DFT); ISOMERS; PORPHYRIN;

AROMATIC COMPOUNDS;

EID: 0031551255     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971446d     Document Type: Article

References (17)

1. This subject has been reviewed: (a) Vogel, E. Pure Appl. Chem. 1996 68, 1355. (b) Sessler, J. Angew. Chem. 1994, 106, 1410; Angew. Chem., Int. Ed. Engl. 1994, 33, 1348.
2. This subject has been reviewed: (a) Vogel, E. Pure Appl. Chem. 1996 68, 1355. (b) Sessler, J. Angew. Chem. 1994, 106, 1410; Angew. Chem., Int. Ed. Engl. 1994, 33, 1348.
3. This subject has been reviewed: (a) Vogel, E. Pure Appl. Chem. 1996 68, 1355. (b) Sessler, J. Angew. Chem. 1994, 106, 1410; Angew. Chem., Int. Ed. Engl. 1994, 33, 1348.
4. For selected DFT investigations of porphyrins from our laboratory, see, e.g.: (a) Ghosh, A. J. Phys. Chem. 1994, 98, 11004. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691. Ghosh, A. J. Mol. Struct.: THEOCHEM 1996, 388, 359. (e) Ghosh, A. J. Phys. Chem. B 1997, 101, 3290.
5. For selected DFT investigations of porphyrins from our laboratory, see, e.g.: (a) Ghosh, A. J. Phys. Chem. 1994, 98, 11004. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691. Ghosh, A. J. Mol. Struct.: THEOCHEM 1996, 388, 359. (e) Ghosh, A. J. Phys. Chem. B 1997, 101, 3290.
6. For selected DFT investigations of porphyrins from our laboratory, see, e.g.: (a) Ghosh, A. J. Phys. Chem. 1994, 98, 11004. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691. Ghosh, A. J. Mol. Struct.: THEOCHEM 1996, 388, 359. (e) Ghosh, A. J. Phys. Chem. B 1997, 101, 3290.
7. For selected DFT investigations of porphyrins from our laboratory, see, e.g.: (a) Ghosh, A. J. Phys. Chem. 1994, 98, 11004. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691. Ghosh, A. J. Mol. Struct.: THEOCHEM 1996, 388, 359. (e) Ghosh, A. J. Phys. Chem. B 1997, 101, 3290.
8. For selected DFT investigations of porphyrins from our laboratory, see, e.g.: (a) Ghosh, A. J. Phys. Chem. 1994, 98, 11004. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691. Ghosh, A. J. Mol. Struct.: THEOCHEM 1996, 388, 359. (e) Ghosh, A. J. Phys. Chem. B 1997, 101, 3290.
9. For selected DFT investigations of porphyrins from our laboratory, see, e.g.: (a) Ghosh, A. J. Phys. Chem. 1994, 98, 11004. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028; Angew. Chem. 1995, 107, 1117. (c) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691. Ghosh, A. J. Mol. Struct.: THEOCHEM 1996, 388, 359. (e) Ghosh, A. J. Phys. Chem. B 1997, 101, 3290.
10. Vogel, E.; Bröring, M.; Fink, J.; Rosen, D.; Schmickler, H.; Lex, J.; Chan, K. W. K.; Wu, Y.-D.; Plattner, D.; Houk, K. N. Angew. Chem. 1995, 107, 2705; Angew. Chem., Int. Ed. Engl. 1995, 34, 2511.
11. Vogel, E.; Bröring, M.; Fink, J.; Rosen, D.; Schmickler, H.; Lex, J.; Chan, K. W. K.; Wu, Y.-D.; Plattner, D.; Houk, K. N. Angew. Chem. 1995, 107, 2705; Angew. Chem., Int. Ed. Engl. 1995, 34, 2511.
12. Almlöf, J.; Fischer, T. H.; Gassman, P. G.; Ghosh, A.; Häser, M. J. Phys. Chem. 1993, 97, 10964.
13. All calculations were performed with the DMol program system (Molecular Simulations, Inc., San Diego, CA) using previously described methods (Delley, B. J. Chem. Phys. 1990, 92, 508). Numerical basis sets of double-ζ plus polarization (DNP) quality were employed throughout. All calculations were of the spin-restricted type and used the local exchange-correlation potential previously given (von Barth, U.; Hedin, L. J. Phys. C 1972, 5, 1629). An extremely fine mesh was used for numerical integrations of the matrix elements.
14. All calculations were performed with the DMol program system (Molecular Simulations, Inc., San Diego, CA) using previously described methods (Delley, B. J. Chem. Phys. 1990, 92, 508). Numerical basis sets of double-ζ plus polarization (DNP) quality were employed throughout. All calculations were of the spin-restricted type and used the local exchange-correlation potential previously given (von Barth, U.; Hedin, L. J. Phys. C 1972, 5, 1629). An extremely fine mesh was used for numerical integrations of the matrix elements.
15. s symmetry, while halving our computational efforts, is unlikely to significantly affect the relative energetics of porphyrin isomers.
16. These informal stereochemical descriptors refer only to the -CH=CH- units in these molecules.
17. 2