CBS-QB3 computational examination of substituent effects on the interconversion of 1,3,5-cyclooctatriene and bicyclo[4.2.0]-2,4-octadiene

Tetrahedron

Volumn 64, Issue 9, 2008, Pages 2101-2103

  Fry, Albert J ^a  

^a WESLEYAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1,3,5 CYCLOOCTATRIENE; BICYCLO COMPOUND; BICYCLO[4.2.0] 2,4 OCTADIENE; CYCLOOCTANE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; CIS TRANS ISOMERISM; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SUBSTITUTION REACTION;

EID: 38349096132     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tet.2007.12.041     Document Type: Article

References (11)

1. Connors G., Wu X., and Fry A.J. Org. Lett. 9 (2007) 1671
2. Huisgen R., Boche G., Dahmen A., and Hechtl W. Tetrahedron Lett. 9 (1968) 5215
3. Montgomery J.A., Frisch M.J., Ochterski J.W., and Petersson G.A.P. J. Chem. Phys. 110 (1999) 2822
4. Montgomery J.A., Frisch M.J., Ochterski J.W., and Petersson G.A.P. J. Chem. Phys. 112 (1999) 6532
5. Ess D.H., and Houk K.N. J. Phys. Chem. A 109 (2005) 9542
6. The GMMX global minimum search routine in PCModel (Serena Software, Bloomington, IN) was used to search for the global minimum.
7. 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., Bakken V., 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, Wallingford, CT
8. Foresman J.B., and Frisch A. Exploring Chemistry with Electronic Structure Methods. 2nd ed. (1996), Gaussian, Pittsburgh, PA
9. Peng C., and Schlegel H.B. Isr. J. Chem. 33 (1994) 449
10. Galano A., and Alvarez-Idaboy J.R. J. Comput. Chem. 27 (2006) 1203
11. Burkert U., and Allinger N.L. Molecular Mechanics (1982), American Chemical Society, Washington pp 206-207 and 209