Theory of solvatochromic shifts in nonpolar solvents reveals a new spectroscopic rule

Proceedings of the National Academy of Sciences of the United States of America

Volumn 105, Issue 36, 2008, Pages 13235-13240

  Renger, Thomas ^a   Grundkötter, Bernhard ^a   Madjet, Mohamed El Amine ^a   Müh, Frank ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Dispersive interactions; Extended dipole; Oscillator strength sum rule; Solvation energy; Transition density

Indexed keywords

BACTERIOCHLOROPHYLL A; BACTERIOPHEOPHYTIN; SOLVENT;

ANISOTROPY; ARTICLE; DIPOLE; DISPERSION; ELECTRON TRANSPORT; ELECTRONICS; MATHEMATICAL MODEL; MOLECULAR INTERACTION; MOLECULAR MECHANICS; OSCILLATION; OSCILLATOR; PHASE TRANSITION; PHYSICS; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS; QUANTUM THEORY; SOLUTE; SOLVATION; SOLVATOCHROMIC SHIFT; SPECTROSCOPY;

MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLVENTS; SPECTROPHOTOMETRY;

EID: 51649101849     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.0801025105     Document Type: Article

References (40)

1. Marcus, RA (1963) Free energy of nonequilibrium polarization systems. II. Homogeneous and electrode systems. J Chem Phys 24:1858-1862.
2. London F (1937) The general theory of molecular forces. Trans Faraday Soc 33:8-26.
3. Bayliss N (1950) The effect of the electrostatic polarization of the solvent on electronic absorption spectra in solution. J Chem Phys 18:292-296.
4. Bakhshiev NG (1961) Universal molecular interactions and their effect on the position of the electronic spectra of molecules in two-component solutions. Opt Spectrosc 10:379-384.
5. Lorentz HA (1952) The Theory of Electrons (Dover, New York), Chap 4.
6. Haug H, Koch SW (2004) Quantum Theory of the Optical and Electronic Properties of Semiconductors (World Scientific, Hackensack, NJ), Chaps 1 and 2.
7. Allen L; Eberly JH (1987) Optical Resonance and Two-Level Atoms (Dover, New York), Chap 1.
8. Bayliss NS, Hulme L (1953) Solvent effects in the spectra of benzene, toluene, and chlorobenzene at 2600 and 2000 Å. Aust J Chem 6:257-277.
9. Seely, GR; Jensen, RG (1965) Effect of solvent on the spectrum of chlorophyll. Spectrochim Acta 21:1835-1845.
10. Ooshika Y (1954) Absorption spectra of dyes in solution. J Phys Soc Jpn 9:594-602.
11. McRae EG (1957) Theory of solvent effects on molecular electronic spectra. Frequency shifts. J Phys Chem 61:562-572.
12. Liptay W (1965) The solvent dependence of the wavenumber of electronic transitions and the chemical and physical basics (in German). Z Naturforsch 20:1441-1471.
13. Longuet-Higgins HC, Pople JA (1957) Electronic spectral shifts of nonpolar molecules in nonpolar solvents. J Chem Phys 27:192-194.
14. Basu S (1964) Theory of solvent effects on molecular electronic spectra. Adv Quantum Chem 1:145-169.
15. Nagae H (1996) Theory of solvent effects on electronic absorption spectra of rodlike and disklike solute molecules: Frequency shifts. J Chem Phys 106:5159-5170.
16. Heinz H, Suter UW, Leontidis E (2001) Simple and accurate computations of solvatochromic shifts in π→π* transitions of aromatic chromophores. J Am Chem Soc 123:11229-11236.
17. Cammi R, Corni S. Menucci B. Tomasi J (2005) Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models. J Chem Phys 122:104513.
18. Corni S, Cammi R, Mennucci B, Tomasi J (2005) Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods. J Chem Phys 123:134512(1-10).
19. Warshel A (1979) Calculations of chemical processes in solutions J Phys Chem 83:1640-1652.
20. Warshel A, Lappicirella A (1981) Calculations of ground- and excited-state potential surfaces for conjugated heteroatomic molecules. J Am Chem Soc 103:4664-4673.
21. Luzhkov V, Warshel A (1991) Microscopic calculations of solvent effects on absorption spectra of conjugated molecules. J Am Chem Soc 113:4491-4499.
22. Müh F, et al. (2007) α-Helices direct excitation energy flow in the Fenna-Matthews-Olson protein. Proc Natl Acad Sci USA 104:16862-16867.
23. y energies of bacteriochlorophyll a and bacteriopheophytin a Photochem Photobiol 65:330-337.
24. Loudon R (1973) The Quantum Theory of Light (Clarendon Press, Oxford), pp 77-80.
25. Kuhn W (1925) On the integral strength of absorption lines starting from a single state (in German). Z Phys 33:408-412.
26. Reiche F, Thomas W (1925) On the number of dispersion electrons related to a stationary state (in German). Z Phys 33:510-525.
27. Parr RG, Yang W (1989) Density-Functional Theory of Atoms and Molecules (Oxford Univ Press, Oxford), p 34.
28. Koch W, Holthausen MC (2000) A Chemist's Guide to Density Functional Theory (Wiley-VCH, Weinheim, Germany), p 24.
29. Slater JC (1951) A simplification of the Hartree-Fock method. Phys Rev 81:385-390.
30. Madjet ME, Abdurahman A, Renger T (2006) Intermolecular Coulomb couplings from ab initio electrostatic potentials: Application to optical transitions of strongly coupled pigments in photosynthetic antennae and reaction centers. J Phys Chem B 110:17268-17281.
31. Atkins P, Friedman R (2005) Molecular Quantum Mechanics (Oxford Univ Press, Oxford), pp 409-410.
32. Bader JS, Cortis CM, Berne BJ (1997) Solvation and reorganization energies in polarizable molecular and continuum solvents. J Chem Phys 106:2372-2387.
33. Papazyan A, Warshel A (1997) A stringent test of the cavity concept in continuum dielectrics. J Chem Phys 107:7975-7978.
34. Luzhkov V, Warshel A (1992) Microscopic models for quantum mechanical calculations of chemical processes in solution: LD/AMPAC and SCAAS/AMPAC calculations of solvation energies. J. Comp. Chem. 13:199-213.
35. Knox RS, Spring BQ (2003) Dipole strengths in the chlorophylls. Photochem Photobiol 77:497-501.
36. Mackerell AD Jr, et al. (1998) All-atom empirical potential for molecular modeling and dynamics studies of proteins. J Phys Chem B 102:3586-3616.
37. Jaguar (1991-2003) (Schrödinger, L.L.C., Portland, OR), version 5.5.
38. Kong J, et al. (2000) Q-Chem 20: A high-performance ab initio electronic structure program package. J Comput Chem 21:1532-1548.
39. Sigfridson E, Ryde U (1998) Comparison of methods for deriving atomic charges from the electrostatic potential and moments. J Comput Chem 19:377-395.
40. Bashford D (2004) Macroscopic electrostatic models for protonation states in proteins. Front Biosci 9:1082-1099.