Investigation of ground state charge transfer complex between paracetamol and p-chloranil through DFT and UV-visible studies

Journal of Molecular Structure

Volumn 1021, Issue , 2012, Pages 153-157

  Shukla, Madhulata ^a   Srivastava, Nitin ^a   Saha, Satyen ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

Charge transfer complex; Density Functional Theory; p Chloranil; Paracetamol

Indexed keywords

BOND LENGTH; CHARGE TRANSFER; GROUND STATE;

CHARGE TRANSFER COMPLEX; CHARGE TRANSFER TRANSITIONS; CHLORANIL; GROUND-STATE STRUCTURES; PARACETAMOL; TD-DFT CALCULATIONS; THEORETICAL INVESTIGATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 84863768299     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.04.075     Document Type: Article

References (29)

1. R.S. Mulliken, and W.B. Person Molecular Complexes 1969 Wiley New York
2. F. Vogtle Supramolecular Chemistry: An introduction 1991 Wiley New York
3. A. Eychmuller, and A.L. Rogach Pure Appl. Chem. 72 2000 179
4. R. Dabestani, K.J. Reszka, and M.E. Sigman J. Photochem. Photobiol. A 117 1998 223
5. A. Garcia, J.M. Elorza, and J.M. Ugalde Phys. Chem. Chem. Phys. 1 1999 2203
6. A. Garcia, J.M. Elorzaand, and J.M. Ugalde J. Mol. Struct. (Theochem) 501 2000 207
7. S. Fomine, L. Fomina, and T. Ogawa J. Mol. Struct. (Theochem) 540 2001 123
8. R.S. Mulliken J. Am. Chem. Soc. 74 1952 811
9. Z. Lyatajka, H. Ratajozaka, and W.J. Orville-Thomas Theor. Exp. Chem. 13 1977 389
10. R.S. Mulliken J. Am. Chem. Soc. 72 1950 600
11. R.S. Mulliken, and W.B. Pearson Molecular Complexes 1969 Wiley Publishers New York
12. R. Foster Organic Charge Transfer Complexes 1969 Academic Press New York
13. M.M.A. Hamed, M.I. Abdel-hamid, M.R. Mahmoud, and Monatsh Chemistry 129 1998 4
14. A. Saha, and A.K. Mukherjee Spectrochim. Acta A 60 2004 1731
15. S. Bhattacharya, M. Banerjee, and A.K. Mukherjee Spectrochim. Acta A 57 2001 2409
16. A. Garcia, J.M. Elorza, and J.M. Ugalde J. Phys. Chem. A 102 1998 8974
17. S. Reiling, M. Besnard, and P.A. Bopp J. Phys. Chem. A 101 1997 4409
18. S.S. Chettu Ammal, S.P. Ananthavel, P. Venuvanalingam, and M.S. Hegde J. Phys. Chem. A 102 1998 532
19. Z.Y. Li, H.L. Wang, T.J. He, F.C. Liu, and D.M. Chen J. Mol. Struct. (Theochem) 778 2006 69
20. S. Bhattacharya Chem. Phys. Lett. 446 2007 199
21. A.S. Tiwary, P.S. Sengupta, and A.K. Mukherjee Chem. Phys. Lett. 433 2007 427
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople. Gaussian, Inc., Wallingford, CT, 2004.
23. A.D. Becke Phys. Rev. A 38 1988 3098
24. A.D. Becke J. Chem. Phys. 96 1992 2155
25. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
26. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1971 724
27. H. Mizuseki, N. Igarashi, R.V. Belosludov, A.A. Farajian, and Y. Kawazoe Jpn. J. Appl. Phys. 42 2003 2503
28. H. Mizuseki, N. Igarashi, R.V. Belosludov, A.A. Farajian, and Y. Kawazoe Synth. Met. 138 2003 281
29. A.K. Roy, S. Bhattacharya, M. Banerjee, and A.K. Mukherjee Spectrochim. Acta A 58 2002 1375