Infrared and ab initio studies of conducting molecules: 2,5-Diamino-3,6-dichloro-1,4-benzoquinone

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 69, Issue 2, 2008, Pages 304-311

  Prasad, R L ^a   Kushwaha, A ^a   Suchita, ^a   Kumar, M ^a   Yadav, R A ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

Ab initio calculation; Fundamental frequencies; Geometry optimization; IR spectrum; Molecular conductors; Vibrational frequencies

Indexed keywords

AB INITIO CALCULATION; ATOMIC CHARGES; FUNDAMENTAL FREQUENCIES; GEOMETRY OPTIMIZATION; MOLECULAR CONDUCTORS;

GEOMETRY; INFRARED SPECTROSCOPY; OPTIMIZATION; RAMAN SCATTERING; SYNTHESIS (CHEMICAL); VIBRATIONAL SPECTRA;

BENZENE;

2,5 DIAMINO 3,6 DICHLORO 1,4 BENZOQUINONE; 2,5-DIAMINO-3,6-DICHLORO-1,4-BENZOQUINONE; BENZOQUINONE; BENZOQUINONE DERIVATIVE; ELEMENT; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; INFRARED SPECTROPHOTOMETRY; METHODOLOGY;

BENZOQUINONES; COMPUTER SIMULATION; ELEMENTS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SPECTROPHOTOMETRY, INFRARED;

EID: 38649118511     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.03.044     Document Type: Article

References (35)

1. Morton R.A. Biochemistry of Quinones (1965), Academic Press, New York
2. Patai S. The Chemistry of the Quinoid Compounds (1974), Wiley, Chichester
3. Trumpower B.L. Functions of Quinones in Energy Converting Systems (1982), Academic Press, New York
4. Kliuman J.P., and David M. Annu. Rev. Biochem. 63 (1994) 299
5. Becker E.D., Charney E., and Anno T. J. Chem. Phys. 42 (1965) 942
6. Palmo K., Pietila L.O., Mannfors A., Karonen A., and Stenman F. J. Mol. Spectrosc. 100 (1983) 368
7. Schuler R.H., Tripathi G.N.R., Prebenda M.R., and Chipman D.M. J. Phys. Chem. 87 (1983) 5357
8. Trommsdorff H.P., Wiersma D.A., and Zelsmann H.R. J. Chem. Phys. 82 (1985) 48
9. Becker E.D. J. Phys. Chem. 95 (1991) 2818
10. Yamakita Y., and Tasumi M. J. Phys. Chem. 99 (1995) 8524
11. Priyangika Bandaranayake K.M., Sivakumar V., Wang R., and Hastings G. Vib. Spectrosc. 42 (2006) 78
12. Zhao X., Imahori H., Zhan G.-G., Sakata Y., Iwata S., and Kitagawa T. J. Phys. Chem. A 101 (1997) 622
13. Lee H., and Wilmshurst J.K. Aust. J. Chem. 19 (1966) 1529
14. Srivastava S.C., and Singh R.S. Indian J. Pure Appl. Phys. 5 (1967) 572
15. Szabo A., and Kovacs A. J. Mol. Struct. 510 (1999) 215
16. Ishida H., and Kashino S. Acta Crystallogr. Sect. C 55 (1999) 1149
17. Ishida H., and Kashino S. Acta Crystallogr. Sect. C 55 (1999) 1714
18. Ishida H., and Kashino S. Acta Crystallogr. Sect. C 57 (2001) 476
19. Nihei T.A., Ishimaru S., Ishida H., Ishihara H., and Ikeda R. Chem. Phys. Lett. 329 (2000) 7
20. Zaman Md.B., Tomura M., and Yamashita Y. Chem. Commun. (1999) 999
21. Zaman Md.B., Tomura M., and Yamashita Y. Org. Lett. 2 (2000) 273
22. Zaman Md.B., Tomura M., and Yamashita Y. J. Org. Chem. 66 (2001) 5987
23. Pawlukojć A., Bator G., Sobczyk L., Grech E., and Nowicka-Scheibe J. J. Phys. Org. Chem. 16 (2003) 709
24. Dalton L.R., and Yu L.P. Materials Research Society Symposium Proceedings on the Materials Science and Engineering of Rigid Rod Polymers, vol. 134 (1989)
25. Yu L.P., and Dalton L.R. J. Am. Chem. Soc. 111 (1989) 8699
26. Bandara A.J., Curley J., and Pritchard G. Synth. Met. 72 (1995) 1
27. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., 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 J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian '03, Revision C. 02 (2004), Gaussian, Inc., Wallingford, CT
28. Becke A.D. J. Chem. Phys. 98 (1993) 5648
29. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
30. Becke B.D. Phys. Rev. B 38 (1988) 3098
31. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
32. Bellamy L.J., and Williams R.L. Spectrochim. Acta 9 (1957) 341
33. Yadav R.A., and Singh I.S. Spectrochim. Acta 41A (1985) 191 and references cited therein
34. Yadav R.A., Yadav P.N.S., and Yadav J.S. Proc. Ind. Acad. Sci. (Chem. Sci.) 100 (1988) 69 and references cited therein
35. Yadav R.A., Shankar R., and Singh I.S. Indian J. Pure Appl. Phys. 23 (1985) 343