The production of prop-2-ynylideneamine by thermolysis of N-chloropropargylamine, N-fluoropropargylamine and N-hydroxypropargylamine: a computational study

References

• J.A. Ellman, T.D. Owens, and T.P. Tang, Acc. Chem. Res. 35 (11), 984 (2002).
   PubMed Web of Science ®Google Scholar
• F. Turecek, Top. Curr. Chem. 225, 77 (2003).
   Google Scholar
• F.P. Cossio, A. Arrieta, and M.A. Sierra, Acc. Chem. Res. 41 (8), 925 (2008); C. Hartmann, P. Brzovic, and J.P. Klinman, Biochemistry 32 (9), 2234 (1993); N. Aylward, WSEAS Trans. Biol. Biomed. 6 (2), 27 (2009).
   Google Scholar
• R. Glaser, B. Hodgen, D. Farrelly, and E. McKee, Astrobiology 7 (3), 455 (2007).
   Google Scholar
• M.E. Jacox and D.E. Milligan, J. Mol. Spectrosc. 56 (3), 333 (1975).
   Google Scholar
• D.R. Johnson and F.J. Lovas, Chem. Phys. Lett. 15 (1), 65 (1972).
   Google Scholar
• D.C. Frost, S.T. Lee, C.A. McDowell, and N.P.C. Westwood, J. Electron Spectrosc. Relat. Phenom. 12, 95 (1977).
   Google Scholar
• R.E. Penn, J. Mol. Spectrosc. 69 (3), 373 (1978).
   Google Scholar
• K. Hashinguchi, Y. Hamada, and M. Tsuboi, J. Mol. Spectrosc. 105 (1), 81 (1984).
   Google Scholar
• M. Sugie, H. Takeo, and C. Matsumura, J. Mol. Spectrosc. 111 (1), 83 (1985).
   Google Scholar
• Y. Hamada, M.H. Takeo, C. Matsumura, J. Mol. Spectrosc. 106 (1), 175 (1984).
   Google Scholar
• O.I. Osman, Ph. D. thesis, University of Sussex, 1986.
   Google Scholar
• H.W. Kroto, D. McNaughton, O.I. Osman, J. Chem. Soc. Chem. Commun. 993 (1984).
   Google Scholar
• H.W. Kroto, L. Little, D. McNaughton, and O.I. Osman, presented at Ninth Colloquium on High Resolution Molecular Spectroscopy, Cooperativa Libraria Universitaria Editrice Bologna; Riccione, Italy (1985), p. 204.
   Google Scholar
• D. McNaughton, O.I. Osman, and H.W. Kroto, J. Mol. Struct. 190, 195 (1988).
   Google Scholar
• O.I. Osman, D. McNaughton, R.J. Suffolk, J.D. Watts, and H.W. Kroto, J. Chem. Soc., Perkin Trans. 2 (6), 683 (1987).
   Google Scholar
• C.C. Costain and B.P. Stoicheff, J. Chem. Phys. 30 (3), 777 (1958).
   Google Scholar
• M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian 09, Revision A.02 (Gaussian, Inc., Wallingford, CT, 2009).
   Google Scholar
• C. Peng and H.B. Schlegel, Israel J. Chem. 33, 449 (1993).
   Google Scholar
• K. Fukui, Acc. Chem. Res. 14 (12), 363 (1981).
   Google Scholar
• R. Dennington, T. Keith, and J. Millam, GaussView, Version 5 (Semichem, Inc., Shawnee Mission, KS, 2009).
   Google Scholar
• http: //www.chemcraftprog.com
   Google Scholar
• E.D. Glendenning, A.E. Reed, J.E. Carpenter, and F. Weihold, NBO Version 3.1 (Gaussian Inc., Pittsburgh, PA, 1998).
   Google Scholar
• R. Cervellati, W. Caminati, C.D. Esposti, and A.M. Mirri, J. Mol. Spectrosc. 66 (1), 389 (1977).
   Google Scholar
• H.M. Pickett, J. Mol. Spectrosc. 46 (3), 335 (1973).
   Google Scholar
• K.-H. Wiedenmann, I. Botskor, and H.-D. Rudolph, J. Mol. Spectrosc. 113 (1), 186 (1985).
   Google Scholar
• O.I. Osman, S.A.K. Elroby, R.H. Hilal, and S.G. Aziz, Mol. Phys. 111 (5), 643 (2013).
   Google Scholar
• B. Rajakumar, K.P.J. Reddy, and E. Arunan, J. Phys. Chem. A 107 (46), 9782 (2003).
   Google Scholar
• X. Chen, F. Wu, M. Yan, H. Li, S.X. Tian, X. Shan, K. Wang, Z. Li, and K. Xu, Chem. Phys. Lett. 472 (1–3), 19 (2009).
   Google Scholar
• C.C. Costain and J.R. Morton, J. Chem. Phys. 31 (2), 389 (1959).
   Google Scholar
• B. Rajakumar, K.P.J. Reddy, and E. Arunan, Shock Wave. Part V. 621 (2005).
   Google Scholar
• J.-C. Guillemin and J.-M. Denis, Angew. Chem. Int. Ed. Engl. 21 (S9), 1515 ( Springer, Berlin, 1982).
   Google Scholar
• A.E. Reed, L.A. Curtiss, and F. Weinhold, Chem. Rev. 88 (6), 899 (1988).
   Google Scholar
• A.E. Reed and F. Weinhold, J. Chem. Phys. 78 (6), 4066 (1983).
   Google Scholar
• L. Song, Y. Lin, W. Wu, Q. Zhang, and Y. Mo, J Phys. Chem. A 109 (10), 310 (2005).
   Google Scholar
• D.R. Lide, J. Chem. Phys. 27 (2), 343 (1957).
   Google Scholar
• V. Pophristic and L. Goodman, Nature 411, 565 (2001).
   Google Scholar
• T. Yamamoto, D. Kaneno, and S. Tomoda, Bull. Chem. Soc. Jpn. 81 (11), 1415 (2008).
   Google Scholar