Quantum chemical investigation of exciton coupling: Super-molecular calculations of a merocyanine dimer aggregate

ChemPhysChem

Volumn 9, Issue 17, 2008, Pages 2467-2470

  Goerigk, Lars ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Density functional calculations; Electronic circular dichroism; Exciton coupling; Quantum chemistry; Supramolecular chemistry

Indexed keywords

DENSITY FUNCTIONAL THEORY; DICHROISM; EXCITONS; QUANTUM CHEMISTRY; SUPRAMOLECULAR CHEMISTRY; WAVE FUNCTIONS;

ELECTRONIC CIRCULAR DICHROISM; EXCITON COUPLING; MEROCYANINE; MOLECULAR CALCULATIONS; MOLECULAR COMPUTATIONS; OPTIMIZED STRUCTURES; QUANTUM CHEMICAL INVESTIGATION; THEORETICAL SPECTROSCOPIES;

DIMERS;

EID: 57349152168     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200800578     Document Type: Article

References (46)

1. N. Harada, K. Nakanishi in Circularly Dichroic Spectroscopy - Exciton Coupling in Organic Stereochemistry, University Science Books, Mill Valley, 1983, p. 350.
2. A. Eisfeld, L. Braun, W. T. Strunz, J. S. Briggs, J. Beck, V. Engel, J. Chem. Phys. 2005, 122, 134103.
3. J. Seibt, P. Marquetand, V. Engel, Z. Chen, V. Dehm, F. Würthner, Chem. Phys. 2006, 328, 354-362.
4. J. Seibt, V. Engel, J. Chem. Phys. 2007, 126, 074110.
5. Z. Chen, V. Stepanenko, V. Dehm, P. Prins, L. D. A. Siebbeles, J. Seibt, P. Marquetand, V. Engel, F. Würthner, Chem. Eur. J. 2007, 13, 436-449.
6. J. Seibt, A. Lohr, F. Würthner, V. Engel, Phys. Chem. Chem. Phys. 2007, 9, 6214-6218.
7. B. I. Morinaka, T. F. Molinski, Chirality 2008, 20, 1066-1070.
8. R. F. Fink, J. Seibt, V. Engel, M. Renz, M. Kaupp, S. Lochbrunner, H.-M. Zhao, J. Pfister, F. Würthner, B. Engels, J. Am. Chem. Soc. 2008, 130, 12858-12859.
9. T. Mori, Y. Inoue, S. Grimme, J. Org. Chem. 2006, 71, 9797-9806.
10. A. Dreuw, G. R. Fleming, M. Head-Gordon, J. Phys. Chem. B 2003, 107, 6500-6503.
11. F. Würthner, S. Yao, T. Debaerdemaeker, R. Wortmann, J. Am. Chem. Soc. 2002, 124, 9431-9447.
12. S. Grimme, J. Comput. Chem. 2004, 25, 1463-1476.
13. S. Grimme, J. Comput. Chem. 2006, 27, 1787-1799.
14. S. Grimme, J. Antony, T. Schwabe, C. Mück-Lichtenfeld, Org. Biomol. Chem. 2007, 5, 741-758.
15. T. Schwabe, S. Grimme, Acc. Chem. Res. 2008, 41, 569-579.
16. Y. M. Rhee, M. Head-Gordon, J. Phys. Chem. A 2007, 111, 5314-5326.
17. M. E. Casida, Time-Dependent Density Functional Response Theory for Molecules in Recent Advances in Density Functional Methods, Vol. 1 (Ed.: D. P. Chong), World Scientific, Singapore, 1995, p. 155.
18. R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 1996, 256, 454-464.
19. A. Dreuw, M. Head-Gordon, J. Am. Chem. Soc. 2004, 126, 4007-4016.
20. a) S. Grimme, M. Parac, ChemPhysChem 2003, 4, 292-295;
21. b) M. Parac, S. Grimme, Chem. Phys. 2003, 292, 11-21.
22. S. Grimme, Calculation of the Electronic Spectra of Large Molecules in Reviews in Computational Chemistry, Vol. 20 (Eds.: K. B. Lipkowitz, R. Larter, T. R. Cundari), Wiley-VCH, Weinheim, 2004, p. 153.
23. T. Ziegler, M. Seth, M. Krykunov, J. Autschbach, unpublished results.
24. a) J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868;
25. b) J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1997, 78, 1396-1396.
26. M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 1999, 110, 5029-5036.
27. M. Head-Gordon, R. J. Rico, M. Oumi, T. J. Lee, Chem. Phys. Lett. 1994, 219, 21-29.
28. S. Grimme, J. Chem. Phys. 2003, 118, 9095-9102.
29. M. S. Gordon, D. G. Truhlar, J. Am. Chem. Soc. 1986, 108, 5412-5419.
30. P. E. M. Siegbahn, M. R. A. Blomberg, M. Svensson, Chem. Phys. Lett. 1994, 223, 35-45.
31. S. Grimme, E. I. Izgorodina, Chem. Phys. 2004, 305, 223-230.
32. L. Goerigk, Quantenchemische Untersuchung des elektronischen Circulardichroismus mit störungstheoretischen Methoden, Diploma Thesis, 2008, Universität Münster.
33. A. Hellweg, S. A. Grün, C. Hättig, Phys. Chem. Chem. Phys. 2008, 10, 4119-4127.
34. a) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165-169;
35. b) M. Häser, R. Ahlrichs, J. Comput. Chem. 1989, 10, 104-111;
36. c) O. Treutler, R. Ahlrichs, J. Chem. Phys. 1995, 102, 346-354;
37. d) M. von Arnim, R. Ahlrichs, J. Chem. Phys. 1999, 111, 9183-9190;
38. e) F. Furche, D. Rappoport, Computational Photochemistry in Computational and Theoretical Chemistry, Vol. 16 (Ed.: M. Olivucci), Elsevier, Amsterdam, 2005, p. 93.
39. K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119-124.
40. F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 1998, 294, 143-152.
41. S. Grimme, RICC: A Coupled-Cluster Program Using the Resolution of the Identity Method, Universität Münster, 2007.
42. S. Grimme, PPP 1.1. A TD-PPP and SCI-PPP Program, Universität Münster, 2006.
43. A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829-5835.
44. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571-2577.
45. a) O. Vahtras, J. Almlöf, M. W. Feyereisen, Chem. Phys. Lett. 1993, 213, 514-518;
46. b) M. Feyereisen, G. Fitzgerald, A. Komornicki, Chem. Phys. Lett. 1993, 208, 359-363.