New formulation for non-equilibrium solvation: Spectral shifts and cavity radii of 6-propanoyl-2-(N,N-dimethylamino) naphthalene and 4-(N, N-dimethylamino) benzonitrile

Journal of Theoretical and Computational Chemistry

Volumn 5, Issue SPEC. ISS. 1, 2006, Pages 355-374

  Huang, Yao ^a   Li, Xiang Yuan ^a   Fu, Ke Xiang ^a   Zhu, Quan ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Cavity radius; Dipole moment; Fluorescence; Non equilibrium solvation; Spectral shift

Indexed keywords

EID: 84962459603     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/s0219633606002313     Document Type: Article

References (49)

1. Ooshika Y, J Phys Soc Jpn 9:594, 1954.
2. Bakshiev GN, Opt Spectrosc (USSR) 16:446, 1964.
3. Reynolds L, Gardecki JA, Frankland SJV, Horng ML, Maroncelli M, J Phys Chem 100:10337, 1996.
4. Ravi M, Samanta A, Radhakrishnan TP, J Chem Phys 98:9133, 1994.
5. Parusel ABJ, J Chem Soc Faraday Trans 94:2923, 1998.
6. Onkelinx A, Schryver FCD, Viaene L, Van der Auweraer M, Iwai K, Yamamoto M, Ichikawa M, Masuhara H, Maus M, Rettig W, J Am Chem Soc 118:2892, 1996.
7. Lippert VE, Z. Naturforsch A10:541, 1955.
8. Mataga N, Kaifu Y, Koizumi M, Bull Chem Soc Jpn 29:465, 1956.
9. Tomasi J, Persico M, Chem Rev 94:2027, 1994.
10. Weber G, Farris FJ, Biochemistry 18:3075, 1979.
11. Balter A, Nowak W, Pawelkiewicz W, Kowalczyk A, Chem Phys Lett 143:565, 1988.
12. Zachariasse KA, Grobys M, Tauer E, Chem Phys Lett 274:372, 1997.
13. Gedeck P, Schneider S, J Photochem Photobiol A: Chemistry 105:165, 1997.
14. Li X-Y, Fu K-X, J Comput Chem 25:500, 2004;
15. Li X-Y, Fu K-X, Zhu Q, Shan M-H, J Comput Chem 25:835, 2004;
16. Zhu Q, Fu K-X, Li X-Y, Gong Z, Ma J-Y, J Comput Chem 26:399, 2005;
17. Li X-Y, Fu K-X, Zhu Q, Shan M-H, J Mole Struct (Theochem) 671:239, 2004;
18. Fu K-X, Li X-Y, Zhu Q, Gong Z, Lu S-Z, Bao Z-M, J Mol Struc (Theochem) 715:157, 2005;
19. Tang J, Li X-Y, Fu K-X, Liu J-F, Lu S-Z, Chem Phys 312:21, 2005;
20. Li X-Y, Fu K-X, J Theor Comput Chem 4:907, 2005.
21. Aguilar MA, Olivares del Valle FJ, Tomasi J, J Chem Phys 98:7375, 1993.
22. Torgerson PM, Drickamer HG, Weber G, Biochemistry 18:3079, 1979.
23. Lobo BC, Abelt CJ, J Phys Chem 107:10938, 2003.
24. Rotkiewicz K, Grellmann KH, Grabowski ZR, Chem Phys Lett 19:315, 1973.
25. Harianawala AI, Bogner RH, J Lumin 79:97, 1998.
26. Parusel ABJ, Schneider FW, Köhler G, J Mol Struct (Theochem) 398:341, 1997.
27. Lippert E, Lüder W, Moll F, Nägele W, Boos H, Prigge H, Seibold-Blankenstein I, Angew Chem 73:695, 1961.
28. Schuddeboom W, Jonker SA, Warman JM, Leinhos U, Kühnle W, Zachariasse KA, J Phys Chem 96:10809, 1992.
29. Zachariasse KA, Grobys M, Von der Haar T, Hebecker A, Ilchev YV, Jiang Y-B, Morawski O, Kühnle W, J Photochem Photobiol A: Chem 102:59, 1996.
30. Sobolewski AL, Sudholt W, Domcke W, Chem Phys Lett 259:119, 1996.
31. Serrano-Andrés L, Merchán M, Roos BO, Lindh R, J Am Chem Soc 117:3189, 1995.
32. Parusel ABJ, Nowak W, Grimme S, Köhler G, J Phys Chem A 102:7149, 1998.
33. Kim HJ, Hynes JT, J Photochem Photobiol A: Chem 105:337, 1997.
34. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T Jr, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA, Gaussian, Inc., Pittsburgh PA, 2003.
35. Ilich P, Prendergast FG, J Phys Chem 93:4441, 1989.
36. Jödicke CJ, Lüthi HP, J Am Chem Soc 125:252, 2003.
37. Bunker CE, Bowen TL, Sun YP, Photochem Photobiol 58:499, 1993.
38. Catalan J, Perez P, Laynez J, Blanco FG, J Fluoresc 1:215, 1991.
39. Baumann W, Nagy Z, Maiti AK, Reis H, Rodrigues SV, Detzer N, in Mataga N, Okada T, Masuhara H (eds.), Dynamics and Mechanism of Photoinduced Electron Transfer and Related Phenomena, Elsevier Science Publishers, Amsterdam, p. 221, 1992.
40. Koutek B, Col Czech Chem Commun 43:2368, 1978.
41. Mikkelsen KV, Cesar A, Agren H, Jensen HJA, J Chem Phys 103:9010, 1995.
42. Scholes GD, Gould IR, Parker AW, Phillips D, Chem Phys 234:21, 1998.
43. Klamt A, Schüürmann G, J Chem Soc Perkin Trans 2:799, 1993.
44. Miertus S, Scrocco E, Tomasi J, Chem Phys 55:117, 1981.
45. Wong MH, Wiberg KB, Frisch MJ, J Comput Chem 16:385, 1995.
46. Dean JA, Lange's Handbook of Chemistry, 15th ed., McGraw-Hill Book Co, New York, 1999.
47. Jackson JD, Classical Electrodynamics, 2nd ed., John Wiley & Sons, Inc, New York, 1975.
48. Marcus RA, J Chem Phys 24:979, 1956.
49. Onsager L, J Am Chem Soc 58:1486, 1936.