Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes

Journal of Molecular Modeling

Volumn 13, Issue 6-7, 2007, Pages 793-800

  Niewodniczański, Wawrzyniec ^a   Bartkowiak, Wojciech ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Basis set effect; Betaine dyes; Electron correlation; Non linear optical properties; Torsional barrier

Indexed keywords

BETAINE DERIVATIVE; DYE; PYRIDINIUM N PHENOLATE BETAINE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; GEOMETRY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; THEORETICAL STUDY;

BETAINE; COLORING AGENTS; ISOMERISM; MATHEMATICS; MODELS, CHEMICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; OPTICS; QUANTUM THEORY;

EID: 34347388623     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-007-0198-3     Document Type: Article

References (65)

1. Brèdas JL, Adant C, Tackx P, Persoon A (1994) Chem Rev 94:243-278
2. Nalwa HS, Miyata S (eds) (1997) Nonlinear optics of organic molecules and polymers. CRC, Boca Raton
3. Bishop DM, Norman P (2000) In: Nalwa HS (ed) Nonlinear optical materials, vol 9, ch 1 of Hanbook of Advanced Electronic and Photonic Materials and Devices. Academic, San Diego,
4. Kanis DR, Ratner MA, Marks TJ (1994) Chem Rev 94:195-242
5. Oudar JL, Chemla DS (1977) J Chem Phys 66:2664-2668
6. Reichardt C (1992) Chem Rev Soc (London) 21:147-153
7. Reichardt C (1994) Chem Rev 94:2319-2356
8. Reichardt C (1998) Solvents and solvents effects in orgainc chemistry. VCH, Weinheim
9. Reichardt C (2004) Pure Appl Chem 76:1903-1919
10. Paley MS, Meehan EJ, Smith CD, Rosenberger FE, Howard SC, Harris JM (1989) J Org Chem 54:3432-3436
11. Paley MS, Harris JM (1991) J Org Chem 56:568-574
12. Abe J, Shirai Y (1996) J Am Chem Soc 118:4705-4706
13. Abe J, Shirai Y, Nemoto N, Miyata F, Nagase Y (1997) J Phys Chem B 101:576-582
14. Abe J, Nemoto N, Nagase Y, Shirai Y (1996) Chem Phys Lett 261:18-22
15. Abe J, Shirai Y, Nemoto N, Miyata F, Nagase Y (1997) J Phys Chem B 101:1910-1915
16. Laxmikanth Rao J, Bhanuprakash K (1998) J Mol Struct (THEOCHEM) 458:269-273
17. Sitha S, Laxmikanth Rao J, Bhanuprakash K, Choudary BM (2001) J Phys Chem A 105:8727-8733
18. Sworakowski J, Lipiński J, Ziolek L, Palewska K, Nešpůrek S (1996) J Phys Chem A 100:12288-12294
19. Bartkowiak W, Lipiński J (1998) J Phys Chem A 102:5236-5240
20. Lipiński J, Bartkowiak W (1999) Chem Phys 245:263-276
21. Mente SR, Maroncelli M (1999) J Phys Chem B 103:7704-7718
22. Ishida T, Rossky P (2001) J Phys Chem A 105:558-565
23. Zaleśny R, Bartkowiak W, Styrcz S, Leszczynski J (2002) J Phys Chem A 106:4032-4037
24. Morley JO, Padfield J (2002) J Chem Soc Perkin Trans 2:1698-1707
25. Hernandes MZ, Longo R, Coutihno K, Canuto S (2004) Phys Chem Chem Phys 6:2088-2092
26. Jasien PG, Weber LL (2001) J Mol Struct (THEOCHEM) 572:203-212
27. Hogiu S, Dreyer J, Pfeiffer M, Brzezinka KW, Wencke W (2000) J Raman Spectrosc 31:797-803
28. Fabian J, Rosquete GA, Montero-Cabrera LA (1999) J Mol Struct (THEOCHEM) 469:163-176
29. Lobaugh J, Rossky P (1999) J Phys Chem A 103:9432-9447
30. Hwang H, Rossky P (2004) J Phys Chem A 108:2607-2616
31. Hwang H, Rossky P (2004) J Phys Chem B 108:6723-6732
32. González D, Neilands O, Rezende MC (1999) J Chem Soc Perkin Trans 2:713-717
33. Niewodniczński W, Bartkowiak W, Leszczynski J (2005) J Mol Model 11:392-397
34. Bartkowiak W, Niewodniczński W, Misiaszek T, Zaleśny R (2005) Chem Phys Lett 441:8-13
35. Caricato M, Mennucci B, Tomasi J (2004) J Phys Chem A 108:6248-6256
36. Spassova M, Enchev V (2004) Chem Phys 298:29-36
37. Benková Z, Sadlej AJ, Oakes RE, Bell SEJ (2005) J Comput Chem 26:145-153
38. Benková Z, Sadlej AJ, Oakes RE, Bell SEJ (2005) Theor Chem Acc 113:238-247
39. Oakes RE, Bell SEJ, Benkova Z, Sadlej AJ (2005) J Comput Chem 26:154-159
40. Zaleśny R, Bartkowiak W (2005) Int J Quantum Chem 104:660-666
41. Benková Z, Černušák I, Zahradník P (2006) Mol Phys 104:2011-2026
42. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, 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, Bakken V, 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 J, Zakrzewski V, 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 (2004) Gaussian 03, revision C.02. Gaussian, Inc., Wallingford, CT
43. Schmit MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347-1463
44. (2005) Dalton, an ab initio electronic structure program, release 2.0
45. Torrent-Sucarrat M, Sol M, Duran M, Luis JM, Kirtman B (2003) J Chem Phys 118:711-718
46. Yang M, Jacquemin D, Champagne B (2002) Phys Chem Chem Phys 4:5566-5571
47. Kurtz H, Dudis D (1998) Review in computational chemistry, vol 12. VCH, New York, p 241
48. Bishop DM (1991) J Chem Phys 95:5489
49. Rice JE, Handy NC (1991) J Chem Phys 94:4959-4971
50. Rice JE, Handy NC (1992) Int J Quantum Chem 43:91-118
51. Willetts A, Rice JE, Burland DM, Shelton DP (1992) J Chem Phys 97:7590-7599
52. Williams T, Kelley C et al (2004) gnuplot 4.0 patchlevel 0
53. Wojtas Ł, Pawlica D, Stadnicka K (2006) J Mol Struct 785:14-20
54. Caricato M, Mennucci B, Tomasi J (2006) Mol Phys 104:875-887
55. Pecul M, Pawłowski F, Jørgensen P, Köhn A, Hättig C (2006) J Chem Phys 124:114101-114111
56. Larsen H, Olsen J, Hättig C, Jørgensen P, Christiansen O, Gauss J (1999) J Chem Phys 111:1917-1925
57. Sim F, Chin S, Dupuis M, Rice JE (1993) J Phys Chem 97:1158-1163
58. Skwara B, Bartkowiak W, Zawada A, Góra RW, Leszczynski J (2007) Chem Phys Lett 436:116-123
59. Morley JO, Pugh D (1989) Spec Publ-R Soc Chem 69:28-39
60. Moylan CR, Swanson SA, Walsh CA, Thackara JI, Twieg RJ, Miller RD, Lee VY (1993) SPIE Proc 2025:192-201
61. Acebal P, Blaya S, Carreto L (2003) Chem Phys Lett 382:489-495
62. Lipiński J (1988) J Int J Quantum Chem 34:423-435
63. Sekino H, Bartlett R (1991) J Chem Phys 94:3665-3669
64. Dalskov EK, Jørgen H, Jensen Å, Oddershede J (1997) Mol Phys 90:3-14
65. Fabian J (2001) Theor Chem Acc 106:199-217