Force field and assignment of the vibrational spectra of phenanthrene - An ab initio study

Journal of Molecular Structure: THEOCHEM

Volumn 496, Issue 1-3, 2000, Pages 107-119

  Bandyopadhyay, I ^a   Manogaran, S ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

Ab initio frequencies; Phenanthrene; Prediction of fundamentals; Vibrational spectra

Indexed keywords

ANTHRACENE; NAPHTHALENE; PHENANTHRENE; POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; ENERGY; FORCE; PREDICTION; VIBRATION; X RAY DIFFRACTION;

EID: 0034614549     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00180-3     Document Type: Article

References (22)

1. Szczepanski J., Vala M. Nature. 363:1993;699.
2. Lee M.L., Novotny M.V., Bartle K.D. Analytical Chemistry of Polycyclic Aromatic Compounds. 1981;Academic Press, New York.
3. Sellers H., Pulay P., Boggs J.E. J. Am. Chem. Soc. 107:1985;6487.
4. Chakraborty D., Ambashta R., Manogaran S. J. Phys. Chem. 100:1996;13 963.
5. Basak B.S. Indian J. Phys. 24:1950;309.
6. Trotter J. Acta Cryst. 16:1963;605.
7. Kay M.I., Okaya Y., Cox D.E. Acta Cryst. B. 27:1971;26.
8. Schettino V., Neto N., Califano S. J. Chem. Phys. 44:1966;2724.
9. Schettino V. J. Chem. Phys. 46:1967;302.
10. Bree A., Solven F.G., Vilkos V.V.B. J. Mol. Spectrosc. 44:1972;298.
11. Godec J., Colombo L. J. Chem. Phys. 65:1976;4693.
12. Cyvin S.J., Neerland G., Brunvoll J., Cyvin B.N. Spectrosc. Lett. 14:1981;37.
13. Rougeau N., Flament J.P., Youkharibache P., Gervais H.P., Berthier G. J. Mol. Struct. (Theochem). 254:1992;405.
14. Martin J.M.L., El-Yazal J., François J.P. J. Phys. Chem. 100:1996;15 358.
15. Bauschlicher C.W. Jr., Langhoff S.R., Sandford S.A., Hudgins D.M. J. Phys. Chem. 101A:1997;2414.
16. Langhoff S.R. J. Phys. Chem. 100:1996;2819.
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN94, Revision C.2, Gaussian, Inc., Pittsburgh, PA, 1995.
18. Forarasi G., Pulay P. Durig J.R. Vibrational Spectra and Structure. 14:1985;193.
19. Manogaran S., Chakraborty D. J. Mol. Struct. (Theochem). 432:1998;139.
20. Morrison R.T., Boyd R.N. Organic Chemistry. 5 :1990;Prentice-Hall, Englewood Cliffs, NJ. p. 1189.
21. Witt K., Mecke R. Z. Naturforsch. A22:1967;1247.
22. Witt K., Mecke R. Ber. Bunsenges. Phys. Chem. 71:1967;668.