Dielectric and thermal effects on the optical properties of natural dyes: A case study on solvated cyanin

Journal of the American Chemical Society

Volumn 133, Issue 39, 2011, Pages 15425-15433

  Malcioǧlu, Osman Bariş ^a   Calzolari, Arrigo ^b,e   Gebauer, Ralph ^b,c   Varsano, Daniele ^d   Baroni, Stefano ^a,b  

^a SISSA   (Italy)

^b IOM CNR LABORATORIO TASC   (Italy)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^d UNIVERSITÀ DI ROMA LA SAPIENZA   (Italy)

^e CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS; FLAVYLIUM; GASPHASE; LINEAR RESPONSE; MOLECULAR DISTORTIONS; NATURAL DYE; POLARIZABLE CONTINUUM MODEL; SPECTROSCOPIC EFFECTS; THERMAL FLUCTUATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; WATER SOLVENTS;

CALCULATIONS; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DYNAMICS; MOLECULAR DYNAMICS;

OPTICAL PROPERTIES;

CYANINE DYE;

ARTICLE; CHEMICAL STRUCTURE; COLOR; COLORIMETRY; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; GAS; MOLECULAR DYNAMICS; OPTIC CHIASM; THERMAL CONDUCTIVITY;

ANTHOCYANINS; COLORING AGENTS; ELECTRIC IMPEDANCE; GASES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; OPTICAL PROCESSES; QUANTUM THEORY; SOLVENTS; TEMPERATURE; WATER;

EID: 80053300007     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja201733v     Document Type: Article

References (45)

1. Griffiths, J. Colour and Constitution of Organic Molecules; Academic Press Inc.: New York, 1976; pp 240-270.
2. Reichardt, C. Chem. Rev. 1994, 94, 2319-2358
3. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3094
4. Brouillard, R. Flavonoids and flower color. In The Flavonoids; Harborne, J. B., Ed.; Chapman and Hall Ltd.: London, 1988; pp 525-538.
5. Harborne, J. B. In Comperative Biochemistry of the Flavonoids; Academic Press: New York, 1967; pp 1-99.
6. Timberlake, C. F.; Bridle, P.; Mabry, P. T. J.; Mabry, H. In The Flavonoids; Academic Press: New York, 1975; pp 214-256.
7. Mazza, G.; Brouillard, R. Food Chem. 1987, 25, 207-225
8. Gonnet, J.-F. Food Chem. 2001, 75, 743-485
9. Parry, J.; Su, L.; Moore, J.; Cheng, Z.; Luther, M.; Rao, J. N.; Wang, J.-Y.; Yu, L. L. J. Agric. Food Chem. 2006, 54, 3773-3778
10. McGhie, T. K.; Walton, M. C. Mol. Nutr. Food Res. 2007, 51, 702-713
11. Mulinacci, N.; Romani, A.; Pinelli, P.; Gallori, S.; Giaccherini, C.; Vincieri, F. F. Int. J. Pharm. 2001, 216, 23-31
12. Harborne, J.; Williams, C. A. Phytochemistry 2000, 55, 481-504
13. Kong, J.-M.; Chia, L.-S.; Goh, N.-K.; Chia, T.-F.; Brouillard, R. Phytochemistry 2003, 646, 923-933
14. de Pascual-Teresa, S.; Sanchez-Ballesta, M. T. Phytochem. Rev. 2008, 7, 281-299
15. Galvano, F.; La Fauci, L.; Lazzarino, G.; Fogliano, V.; Ritieni, A.; Ciappellano, S.; Battistini, N. C.; Tavazzi, B.; Galvano, G. J. Nutr. Biochem. 2004, 15, 2-11
16. Cherepy, N. J.; Smestad, G. P.; Zhang, M. G. J. Z. J. Phys. Chem. B 1997, 101, 9342-9351
17. Hao, S.; Wu, J.; Huang, Y.; Lin, J. Sol. Energy 2006, 80, 209-214
18. Sirimanne, P.; Senevirathna, M.; Premalal, E.; Pitigala, P.; Sivakumar, V.; Tennakone, K. J. Photochem. Photobiol. A: Chem. 2006, 177, 324-327
19. Wongcharee, K.; Meeyoo, V.; Chavadej, S. Sol. Energy Mater. Sol. Cells 2007, 91, 566-571
20. Meng, S.; Ren, J.; Kaxiras, E. Nano Lett. 2008, 8, 3266-3272
21. Rocca, D.; Gebauer, R.; De Angelis, F.; Nazeeruddin, M. K.; Baroni, S. Chem. Phys. Lett. 2009, 475, 49-53
22. Calzolari, A.; Varsano, D.; Ruini, A.; Catellani, A.; Tel-Vered, R.; Yildiz, H. B.; Ovits, O.; Willner, I. J. Phys. Chem. A 2009, 113, 8801-8810
23. Amat, A.; Clementi, C.; De Angelis, F.; Sgamellotti, A.; Fantacci, S. J. Phys. Chem. A 2009, 113, 15118-15126
24. Walker, B.; Saitta, A.; Gebauer, R.; Baroni, S. Phys. Rev. Lett. 2006, 96 (113001) 1-4
25. Rocca, D.; Gebauer, R.; Saad, Y.; Baroni, S. J. Chem. Phys. 2008, 128 (154105) 1-14
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
29. Scandolo, S.; Giannozzi, P.; Cavazzoni, C.; de Gironcoli, S.; Pasquarello, A.; Baroni, S. Z. Kristallogr. 2005, 220, 574
30. Giannozzi, P. J. Phys.: Condens. Matter 2009, 21 (395502) 1-20
31. Castro, A.; Appel, H.; Oliveira, M.; Rozzi, C. A.; Andrade, X.; Lorenzen, F.; Marques, M. A. L.; Gross, E. K. U.; Rubio, A. Phys. Status Solidi B 2006, 243, 2465-2488
32. Frish, M. J. Gaussian 09, revision A1; Gaussian Inc.: Wallingford, CT, 2009.
33. Malcioǧlu, O. B.; Gebauer, R.; Rocca, D.; Baroni, S. Comput. Phys. Commun. 2011, 182, 1744-1754
34. Vanderbilt, D. Phys. Rev. B 1990, 41, R7892-R7895
35. Walker, B.; Gebauer, R. J. Chem. Phys. 2007, 127 (164106) 1-9
36. Calzolari, A.; Monti, S.; Ruini, A.; Catellani, A. J. Chem. Phys. 2010, 132 (114304) 1-9
37. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474
38. Pastore, G.; Smargiassi, E.; Buda, F. Phys. Rev. A 1991, 44, 6334-6347
39. Nosé, S. J. Chem. Phys. 1984, 81, 511-519
40. Mol. Phys. 1984, 52, 255-268.
41. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
42. Schanda, J. Colorimetry: Understanding the CIE System; John Wiley and Sons: Hoboken, 2007.
43. http://en.wikipedia.org/wiki/CIE-1931-color-space.
44. CIE-Commission International de lEclairage, see also www.cie.co.at.
45. In practice, we obtained first the so-called XYZ representation of the color of the transmitted light and transformed then the resulting color to the RGB representation, as described, e.g., in refs 40 and 41. See also: Fairman, H. S.; Brill, M. H.; Hammendinger, H. Col. Res. Appl. 1998, 22, 11-23