DFT study on the frequencies and enthalpies of formation of four isomers of polyhedral C12H12 hydrocarbon

Jiegou Huaxue

Volumn 22, Issue 1, 2003, Pages 97-102

  Liu, Feng Ling ^a  

^a SHANDONG NORMAL UNIVERSITY   (China)

Author keywords

B3LYP D95*; C12H12 polyhedral hydrocarbon; Polyhedral molecule; Thermodynamic function; Vibration frequency

Indexed keywords

CUBANE DERIVATIVE; HYDROCARBON;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; ENTHALPY; ISOMER; SYNTHESIS; THERMODYNAMICS;

EID: 0038378814     PISSN: 02545861     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (8)

1. Garratt, P. J.; Doecke, C. W.; Weber, J. C.; Paquette, L. A. J. Org. Chem. 1986, 51, 449-456.
2. Woodward, R. B.; Hoffmann, R. The Conversion of Orbital Symmetry. Verlag Chemie, Weinheim 1971, 106-108.
3. Mehta, G.; Padma, S. J. Am. Chem. Soc. 1987, 109, 2212-2218.
4. Schriver, G. W.; Gerson, D. J. J. Am. Chem. Soc. 1990, 112, 4723-4729.
5. Frisc, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian94, Gaussian, Inc., Pittsburgh PA, Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 1995.
6. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785-792.
7. Hwang, D. Y.; Mebel, A. M. Chem. Phys. Lett. 2001, 348, 303-310.
8. Disch, R. L.; Schulman, J. M. J. Phys. Chem. 1996, 100, 3504-3506.