The gas-phase rearrangement of HCCBCCH to a trans pentacyclic isomer. A joint experimental and theoretical study

European Journal of Mass Spectrometry

Volumn 10, Issue 6, 2004, Pages 829-835

  McAnoy, Andrew M ^a   Bowie, John H ^a  

^a UNIVERSITY OF ADELAIDE   (Australia)

Author keywords

HCCBCCH neutral; Moleculur modelling; Rearrangement; trans cyclo C 4H2B

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; ELECTRON; ENERGY; GAS; GEOMETRY; IONIZATION; ISOMER; PHASE TRANSITION; PRECURSOR; REACTION ANALYSIS; REDUCTION; THEORETICAL STUDY;

EID: 17544381844     PISSN: 14690667     EISSN: None     Source Type: Journal    
DOI: 10.1255/ejms.682     Document Type: Article

References (40)

1. A. Van Orden and R.J. Saykally, "Small Carbon Clusters: Spectroscopy, Structure, and Energetics", Chem. Rev. 98, 2313 (1998).
2. G. Verhaegen, F.E. Stafford and J. Droward, "Mass spectrometric study of the systems boron-carbon and boron-carbon-silicon", J. Chem. Phys. 40, 1622 (1964).
3. J.E. Kouba and Y. Öhrn, "Natural orbital valence shell CI [configuration interaction] studies of diatomic molecules, II. Potential energy curves and spectra of boron carbide", J. Chem. Phys. 53, 3923 (1970).
4. G. Hirsch and R.J. Buenker, "Theoretical study of the properties of boron carbide (BC) and its positive ion in their ground and excited electronic states", J. Chem. Phys. 87, 6004 (1987).
5. 12C in neon, argon and krypton matrixes at 4 K: comparison with theoretical results", J. Chem. Phys. 90, 690 (1989).
6. N. Oliphant and L. Adamowicz, "Coupled cluster calculations for the boron carbide (BC) molecule using numerical correlation orbitals", Chem. Phys. Lett. 168, 126 (1990).
7. - transition of boron carbide (BC)", J. Chem Phys. 93, 8482 (1990).
8. 2C", J. Chem. Phys. 100, 9002 (1994).
9. - in Neon Matrixes", J. Phys. Chem. A 102, 9106 (1998).
10. 2)", J. Chem. Phys. 99, 12 (1993).
11. 2 in Ar at 10 K", J. Chem. Phys. 105, 3398 (1996).
12. 13C radicals in neon, argon and krypton matrixes: comparison with ab initio calculations", J. Chem. Phys. 104, 4927 (1996).
13. - (n < 13): laser generation and ab initio calculations", Chem. Phys. Lett. 242, 355 (1995).
14. nB Clusters", J. Phys. Chem. A 101, 591 (1997).
15. -", Phys. Chem. Chem. Phys. 1, 1827 (1999).
16. n (n < 6, p = 1,3)" Am. Inst. Phys. Conf. Proc. 312, 605 (1994).
17. 2 in argon at 10 K", J. Chem. Phys. 110, 5702 (1999).
18. Y.M. Hamrick, R.J. VanZee, J.T. Godbout, W.J. Weltner, W.J. Lauderdale, J.F. Stanton and R.J. Bartlett, "The boron-carbon monoxide molecule", J. Phys. Chem. 95, 2840 (1991).
19. 2", J. Phys. Chem. 96, 10195 (1992).
20. M. Zhou, N. Tsumori, Z. Li, K. Fan, L. Andrews and Q. Xu, "OCBBCO: A Neutral Molecule with Some Boron-Boron Triple Bond Character", J. Am. Chem. Soc. 124, 12936 (2002).
21. J. Bauer, J.-F. Halet and J.-Y. Saillard, "Rare earth metal borocarbides. Examples of coordination compounds in solid-state chemistry", Coord. Chem. Rev. 178-180, 723 (1998).
22. 4 in the gas phase: a joint experimental and theoretical study", J. Am. Chem. Soc. 122, 7105 (2000).
23. 5 in the Gas Phase: a Joint Experimental and Theoretical Study", J. Phys. Chem. A 106, 1374 (2002).
24. - in the Gas Phase: A Joint Experimental and Theoretical Study", J. Phys. Chem. A 107, 1181 (2003).
25. - anions. Do they exist in the gas phase?", J. Am. Chem. Soc. 110, 8266 (1988).
26. C. Wesdemiotis and F.W. McLafferty, "Neutralisation-reionisation mass spectrometry (NRMS)", Chem. Rev. 87, 485 (1987).
27. (a) C.A. Schalley, G. Hornung, D. Schröder and H. Schwarz, "Mass spectrometry as a tool to probe the gas-phase reactivity of neutral molecules", Int. J. Mass Spectrom. Ion Processes 172, 181 (1998);
28. (b) C.A. Schalley, G. Hornung, D. Schröder and H. Schwarz, "Mass spectrometric approaches to the reactivity of transient neutrals", Chem. Soc. Rev. 27, 91 (1998).
29. D.V. Zagorevskii and J.L. Holmes, "Neutralisation-reionisation mass spectrometry applied to organometallic and coordination chemistry (update: 1994-1998)", Mass Spectrom. Rev. 18, 87 (1999).
30. 4B", J. Phys. Chem. A 107, 10149 (2003).
31. J.L. Holmes, "Assigning structures to ions in the gas phase", Org. Mass Spectrom. 20, 169 (1985).
32. 3", Z. Naturforsh. 52b, 1315 (1997).
33. A.D. Becke, "Density-functional thermochemistry, III. The role of exact exchange", J. Chem. Phys. 98, 5648 (1993).
34. P.J. Stevens, F.J. Devlin, F. Chabalowski and M.J. Frisch, "Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields", J. Phys. Chem. 98, 11623 (1994).
35. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adama, S. Clifford, J. Ochterski, B. Morokuma, D.K. Malich, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.C. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98. Gaussian, Inc., Pittsburgh, PA, USA (1998).
36. A.P. Scott and L. Radom. "Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moeller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semi empirical Scale Factors", J. Phys. Chem. 100, 16502 (1996).
37. J. Cizek, "Use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules", Adv. Chem. Phys. 14, 35 (1969).
38. J.D. Watts, J. Gauss and R.J. Bartlett, "Coupled-cluster methods with noniterative triple excitations for restricted-open-shell-Hartree-Fock and other general single-determinant reference functions. Energies and analytical gradients", J. Chem. Phys. 98, 8718 (1993).
39. T.H. Dunning, "Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen", J. Chem. Phys. 90, 1007 (1989).
40. D.E. Woon and T.H. Dunning, "Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon", J. Chem. Phys. 98, 1358 (1993).