A theoretical re-evaluation of the heat of formation of phenylcarbene

Chemical Physics Letters - Tập 349 - Trang 571-577 - 2001
Thanh Lam Nguyen1, Gap-Sue Kim1, Alexander M Mebel1, Minh Tho Nguyen2
1Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, Taipei 10764, Taiwan
2Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium

Tài liệu tham khảo

Jones, 1982 Shavitt, 1985, Tetrahedron, 41, 1531, 10.1016/S0040-4020(01)96393-8 Goddard III, 1985, Science, 227, 917, 10.1126/science.227.4689.917 Schaefer III, 1986, Science, 231, 1100, 10.1126/science.231.4742.1100 Sendt, 2000, J. Chem. Phys., 112, 2227, 10.1063/1.481592 Barden, 2000, J. Chem. Phys., 112, 6515, 10.1063/1.481601 Lee, 2000, Chem. Phys. Lett., 326, 143, 10.1016/S0009-2614(00)00737-5 Hajgato, 2000, Phys. Chem. Chem. Phys., 2, 5041, 10.1039/b005208f Schartz, 1999, J. Phys. Chem. A, 103, 8213, 10.1021/jp992214c Platz, 1995, Acc. Chem. Res., 28, 487, 10.1021/ar00060a004 Borden, 2000, Acc. Chem. Res., 33, 765, 10.1021/ar990030a Admasu, 1997, J. Chem. Phys. A, 101, 3832, 10.1021/jp963332s Admasu, 1997, J. Phys. Org. Chem., 10, 207, 10.1002/(SICI)1099-1395(199704)10:4<207::AID-POC883>3.0.CO;2-8 Potsma, 1997, J. Am. Chem. Soc., 119, 4686, 10.1021/ja963918s Seburg, 1999, J. Chem. Soc., Perkin Trans., 2, 2249, 10.1039/a905870b Cramer, 1994, J. Am. Chem. Soc., 116, 9787, 10.1021/ja00100a069 Wong, 1996, J. Org. Chem., 61, 7022, 10.1021/jo960806a Schreiner, 1996, J. Org. Chem., 61, 7030, 10.1021/jo960884y Matzinger, 1996, J. Am. Chem. Soc., 118, 1535, 10.1021/ja953579n Patterson, 1997, J. Org. Chem., 62, 4398, 10.1021/jo9613848 Geise, 2000, J. Org. Chem., 65, 8348, 10.1021/jo005655x Scott, 1996, J. Phys. Chem., 100, 16502, 10.1021/jp960976r Mebel, 1995, J. Chem. Phys., 103, 7414, 10.1063/1.470313 Curtiss, 1998, J. Chem. Phys., 109, 7764, 10.1063/1.477422 Leopold, 1985, J. Chem. Phys., 83, 4849, 10.1063/1.449746 M.J. Frisch et al., Gaussian 98, Revision A.5, Gaussian, Pittsburgh, PA, 1998 Molpro is a package of ab initio programs written by H.J. Werner and P.J. Knowles with contributions from J. Almlöf, et al Billups, 1973, J. Am. Chem. Soc., 95, 7878, 10.1021/ja00804a060 NIST Chemistry WebBook, NIST Standard Reference Database Number 69, February 2000 release, http://webbook.nist.gov/chemistry/ A. Burcat, B. McBride, 1994 Ideal gas thermodynamic data for combustion and air pollution use, Technicon Aerospace Engineering Report No. 697, Technicon, Haifa, 1993