Excess charge delocalization in organic and biological molecules: Some theoretical notions

Theoretical Chemistry Accounts

Volumn 123, Issue 1-2, 2009, Pages 29-40

  Blancafort, Lluís ^a   Duran, Miquel ^a   Poater, Jordi ^a   Salvador, Pedro ^a   Simon, Sílvia ^a   Solà, Miquel ^a   Voityuk, Alexander A ^a,b  

^a UNIVERSITY OF GIRONA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

Aromatic molecules; CASPT2; Charge delocalization; DFT; DNA; Electron transfer

Indexed keywords

EID: 67349266567     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0538-8     Document Type: Article

References (45)

1. V Coropceanu J Cornil DA Filho Y Olivier R Silbey JL Bredas 2006 Chem Rev 106 926
2. K Walzer B Maennig M Pfeiffer K Leo 2006 Chem Rev 106 1233
3. Y Shirota H Kageyama 2007 Chem Rev 107 953
4. S Günes H Neugebauer NS Sariciftci 2007 Chem Rev 107 1324
5. Shuster GB (2004) Long-range charge transfer in DNA. In: Topics in current chemistry, vols. 236-237. Springer, Berlin
6. MA Ratner 2002 Mater Today 5 2 20
7. Ratner MA, Jortner J (1997) Molecular electronics. Marcel-Dekker, New York
8. JL Bredas D Beljonne V Coropceanu J Cornil 2004 Chem Rev 104 4971
9. JL Bredas JP Calbert Filho DAdS J Cornil 2002 Proc Natl Acad Sci USA 99 5804
10. RA Marcus N Sutin 1985 Biochim Biophys Acta 811 265
11. MD Newton 1991 Chem Rev 91 767
12. RA Marcus N Sutin 1985 Biochim Biophys Acta 811 265
13. J Olofsson S Larsson 2001 J Phys Chem B 105 10398
14. AA Voityuk 2005 J Phys Chem B 109 10793
15. WW Parson ZT Chu A Warshel 1998 Biophys J 74 182
16. Bader RFW (1990) Atoms in molecules-a quantum theory. Oxford University Press, Oxford
17. FL Hirshfeld 1977 Theor Chim Acta 44 129
18. Y Zhao NE Schultz DG Truhlar 2005 J Chem Phys 123 161103
19. Y Zhao NE Schultz DG Truhlar 2006 J Chem Theory Comput 2 364
20. Y Zhao DG Truhlar 2004 J Phys Chem A 108 6908
21. L Blancafort AA Voityuk 2006 J Phys Chem A 110 6426
22. L Blancafort AA Voityuk 2007 J Phys Chem A 111 4714
23. Frisch MJ et al (2008) Gaussian 03E. Gaussian, Pittsburgh
24. G Karlström R Lindh PÅ Malmqvist BO Roos U Ryde V Veryazov PO Widmark M Cossi B Schimmelpfennig P Neogrady L Seijo 2003 Comput Mater Sci 28 222
25. L Adamowicz 1993 J Phys Chem 97 11122
26. I Al-Jihan J Smets L Adamowicz 2000 J Phys Chem 104 2994
27. X Li Z Cai MD Sevilla 2002 J Phys Chem A 106 1596
28. AA Voityuk 2005 J Chem Phys 123 034903
29. M Bendikov F Wudl DF Perepichka 2004 Chem Rev 104 4891
30. RS Sanchez-Carrera V Coropceanu DA da Silva R Friedlein W Osikowicz R Murdey C Suess WR Salaneck JL Bredas 2006 J Phys Chem B 110 18904
31. V Coropceanu M Malagoli DA da Silva NE Gruhn TG Bill JL Bredas 2002 Phys Rev Lett 89 275503
32. A Datta S Mohakud SK Pati 2007 J Chem Phys 126 144710
33. B Hajgató MS Deleuze DJ Tozer F De Proft 2008 J Chem Phys 129 084308
34. RJ Chesterfield JC McKeen CR Newton PC Ewbank DA Da Silva Filho JL Bredas LL Miller KR Mann CD Frisbie 2004 J Phys Chem B 108 19281
35. M Mas-Torrent P Hadley ST Bromley X Ribas J Tarres M Mas E Molins J Veciana C Rovira 2004 J Am Chem Soc 126 8546
36. M Felix AA Voityuk 2008 J Phys Chem A 112 9043
37. A Sygula FR Fronczek R Sygula PW Rabideau MM Olmstead 2007 J Am Chem Soc 129 3842
38. Y Zhao DG Truhlar 2008 Phys Chem Chem Phys 10 2813
39. AA Voityuk M Duran 2008 J Phys Chem C 112 1672
40. EM Conwell SM Bloch PM McLaughlin DM Basko 2007 J Am Chem Soc 129 9175
41. L Clowney SC Jain AR Srinivasan J Westbrook WK Olson HW Berman 1996 J Am Chem Soc 118 509
42. BH Besler KM Merz PA Kollman 1990 J Comp Chem 11 431
43. A Gil S Simon L Rodríguez-Santiago J Bertrán M Sodupe 2007 J Chem Theory Comput 3 2210
44. A Gil S Simon M Sodupe J Bertrán 2008 Chem Phys Lett 451 276
45. M Sodupe J Bertrán L Rodríguez-Santiago EJ Baerends 1999 J Phys Chem A 103 166