Theoretical Investigation of the C2H2B2 Potential Energy Surface

Structural Chemistry

Volumn 14, Issue 4, 2003, Pages 325-335

  Xu, Hanying ^a   Saebo, Svein ^a   Pittman Jr , Charles U ^a  

^a MISSISSIPPI STATE UNIVERSITY   (United States)

Author keywords

Crossring c c = bonding; Electronic structure; Fured C2B rings; Inverted tri coordinated carbons; Potential energy surface

Indexed keywords

ALKENE DERIVATIVE; BORON; CARBON; CYCLOBUTANE; HYDROGEN;

ARTICLE; CHEMICAL BOND; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; ENERGY; ISOMER; MOLECULAR STABILITY; STRUCTURE ANALYSIS; SURFACE PROPERTY; THEORETICAL STUDY;

EID: 1642537667     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1024463825943     Document Type: Article

References (22)

1. Rabrenovic, M.; Proctor, C. J.; Ast, T.; Herbert, C. G.; Brenton, A. G.; Beynon, J. H. J. Phys. Chem. 1983, 87, 3305.
2. Rabrenovic, M.; Beynon, J. H. Intern. J. Mas Spectrom. Ion Proc. 1983, 54, 87.
3. Lammertsma, K.; Pople, J. A.; Schleyer, P. von R. J. Amer. Chem. Soc. 1986, 108, 7.
4. Langmuir, I. J. Amer. Chem. Soc. 1919, 41, 1543.
5. Lammertsma, K. J. Amer. Chem. Soc. 1986, 108, 5127.
6. Lin, C. Y.; Krantz, A. J. Chem. Soc. Chem. Commun. 1972, 1111.
7. Chapman, O. L.; McIntosh, C. L.; Pacansky, J. J. Amer. Chem. Soc. 1973, 95, 614.
8. Masamune, S.; Souto-Bachiller, F. A.; Machiguchi, T.; Bertie, J. E. J. Amer. Chem Soc. 1978, 100, 4889.
9. Whitman, D. W.; Carpenter, B. K. J. Amer. Chem. Soc. 1980, 102, 4272.
10. Whitman, D. W.; Carpenter, B. K. J. Amer. Chem. Soc. 1982, 104, 6473-6474.
11. Byun, Y. G.; Saebo, S.; Pittman, C. U., Jr. J. Amer. Chem. Soc. 1991, 113, 3689.
12. (a) Xu, H.; Pittman, C. U. Jr.; Saebo, S. J. Mol. Struct. Theochem. 2002, 621, 233; (b) Xu, H.; Pittman, C. U. Jr.; Saebo, S. J. Mol. Struct. Theochem. 2002, 621, 189.
13. (a) Xu, H.; Pittman, C. U. Jr.; Saebo, S. J. Mol. Struct. Theochem. 2002, 621, 233; (b) Xu, H.; Pittman, C. U. Jr.; Saebo, S. J. Mol. Struct. Theochem. 2002, 621, 189.
14. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
15. Pople, J. A.; Binkley, J. S.; Seeger, R. Intern. J. Quantum Chem. Symp. 1976, 10, 1.
16. Bartlett, R. J.; Silver, D. M. Intern. J. Quantum Chem. Symp. 1975, 9, 183.
17. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peters-son, 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.; Gompert, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. Gaussian 94, Rev. E. 3; Gaussian, Inc.: Pittsburgh, PA, 1995.
19. Roberts, J. D. Notes on Molecular Orbital Calculation; Benjamin: New York, 1962; pp 120-26.
20. Agranat, J. G.; Chandrasekhar, J.; Schleyer, P. V. R. J. Comp. Chem. 1981, 2, 207.
21. Mabry, J.; Johnson, R. P. J. Amer. Chem. Soc. 2002, 124, 6497.
22. Almenningen, A.; Bastiansen, O.; Traetteberg, M. Acta Chem. Scand. 1961, 15, 1557.