The effect of ring annelation to benzene on cation-π interactions: DFT study

Journal of Molecular Structure

Volumn 976, Issue 1-3, 2010, Pages 320-323

  Dinadayalane, T C ^a   Hassan, Ayorinde ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

Cation interactions; Charge transfer; Density functional theory; Ring annelation; Vibrational frequency

Indexed keywords

ALKALI METAL CATIONS; AROMATIC RINGS; B3LYP/6-31G; BICYCLO[2.1.1]HEXENE; BINDING AFFINITIES; DFT STUDY; HARMONIC VIBRATIONAL FREQUENCIES; HIGHLY STRAINED; SIX-MEMBERED RINGS; VIBRATIONAL FREQUENCIES;

BENZENE; BINDING ENERGY; CHARGE TRANSFER; COMPLEXATION; ION EXCHANGE; MASS TRANSFER; POSITIVE IONS; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 77953704234     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.03.084     Document Type: Article

References (29)

1. Ma J.C., and Dougherty D.A. Chem. Rev. 97 (1997) 1303
2. Gokel G.W., Barbour L.J., De Wall S.L., and Meadows E.S. Coord. Chem. Rev. 222 (2001) 127
3. Amicangelo J.C., and Armentrout P.B. J. Phys. Chem. A 104 (2000) 11420
4. He L., Cheng J., Wang T., Li C., Gong Z., Liu H., Zeng B., Jiang H., and Zhu W. Chem. Phys. Lett. 462 (2008) 45
5. Kim D., Hu S., Tarakeshwar P., Kim K.S., and Lisy J.M. J. Phys. Chem. A 107 (2003) 1228
6. Mo Y., Subramanian G., Gao J., and Ferguson D.M. J. Am. Chem. Soc. 124 (2002) 4832
7. Kim D., Lee E.C., Kim K.S., and Tarakeshwar P. J. Phys. Chem. A 111 (2007) 7980
8. Gallivan J.P., and Dougherty D.A. Proc. Natl. Acad. Sci. USA 96 (1999) 9459
9. Reddy A.S., and Sastry G.N. J. Phys. Chem. A 109 (2005) 8893
10. Zhu D., Herbert B.E., Schlautman M.A., and Carraway E.R. J. Environ. Qual. 33 (2004) 276
11. Zhu D., Herbert B.E., Schlautman M.A., Carraway E.R., and Hur J. J. Environ. Qual. 33 (2004) 1322
12. Dinadayalane T.C., and Leszczynski J. Struct. Chem. 20 (2009) 11
13. Dinadayalane T.C., and Leszczynski J. J. Chem. Phys. 130 (2009) 081101
14. Vaupel S., Brutschy B., Tarakeshwar P., and Kim K.S. J. Am. Chem. Soc. 128 (2006) 5416
15. Lee E.C., Hong B.H., Lee J.Y., Kim J.C., Kim D., Kim Y., Tarakeshwar P., and Kim K.S. J. Am. Chem. Soc. 127 (2005) 4530
16. Mons M., Dimicoli I., Tardivel B., Piuzzi F., Brenner V., and Millie P. Phys. Chem. Chem. Phys. 4 (2002) 571
17. Macias A.T., Norton J.E., and Evanseck J.D. J. Am. Chem. Soc. 125 (2003) 2351
18. Choi H.S., Kim D., Tarakeshwar P., Suh S.B., and Kim K.S. J. Org. Chem. 67 (2002) 1848
19. Patwari G.N., and Lisy J.M. J. Phys. Chem. A 111 (2007) 7585
20. Hassan A., Dinadayalane T.C., and Leszczynski J. Chem. Phys. Lett. 443 (2007) 205
21. Dinadayalane T.C., Afanasiev D., and Leszczynski J. J. Phys. Chem. A 112 (2008) 7916
22. Vijay D., and Sastry G.N. Phys. Chem. Chem. Phys. 10 (2008) 582
23. Reddy A.S., Vijay D., Sastry G.M., and Sastry G.N. J. Phys. Chem. B 110 (2006) 2479
24. Reddy A.S., Vijay D., Sastry G.M., and Sastry G.N. J. Phys. Chem. B 110 (2006) 10206
25. Vijay D., and Sastry G.N. Chem. Phys. Lett. 485 (2010) 235-242
26. Burgi H.-B., Baldridge K.K., Hardcastle K., Frank N.L., Gantzel P., Siegel J.S., and Ziller J. Angew. Chem. Int. Ed. Engl. 34 (1995) 1454
27. Frank N.L., Baldridge K.K., and Siegel J.S. J. Am. Chem. Soc. 117 (1995) 2102
28. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
29. 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