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Journal of Molecular Structure: THEOCHEM

Volumn 686, Issue 1-3, 2004, Pages 31-36

Iminopropadienones R-N=C=C=C=O and carbon suboxide, C 3O 2. Theoretical and experimental 13C NMR spectra

(4) Koch, Rainer a Bruhn, Torsten a Naduvile Veedu, Rakesh b Wentrup, Curt b

a UNIVERSITY OF OLDENBURG (Germany)

b UNIVERSITY OF QUEENSLAND (Australia)

Author keywords

13C NMR calculations; Iminopropadienones; Theoretical chemical shifts

Indexed keywords

CARBON; KETONE DERIVATIVE;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL BOND; MATHEMATICAL COMPUTING; THEORETICAL STUDY;

EID: 7044237181 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/j.theochem.2004.07.027 Document Type: Article

Times cited : (12)

References (36)

1
- 33847587988
- T. Mosandl, C.O. Kappe, R. Flammang, and C. Wentrup J. Chem. Soc., Chem. Commun. 1992 1571
- (1992) J. Chem. Soc., Chem. Commun. , pp. 1571
- Mosandl, T.¹ Kappe, C.O.² Flammang, R.³ Wentrup, C.⁴

2
- 0000218380
- D.W.J. Moloney, and C. Wentrup J. Org. Chem. 62 1997 4240
- (1997) J. Org. Chem. , vol.62 , pp. 4240
- Moloney, D.W.J.¹ Wentrup, C.²

3
- 2042481886
- T. Mosandl, S. Stadtmüller, M.W. Wong, and C. Wentrup J. Phys. Chem. 98 1994 2005
- (1994) J. Phys. Chem. , vol.98 , pp. 2005
- Mosandl, T.¹ Stadtmüller, S.² Wong, M.W.³ Wentrup, C.⁴

4
- 0000561658
- B.E. Fulloon, and C. Wentrup J. Org. Chem. 61 1996 1363
- (1996) J. Org. Chem. , vol.61 , pp. 1363
- Fulloon, B.E.¹ Wentrup, C.²

5
- 0032927130
- C. Wentrup, R.V.V. Rao, W. Frank, B.E. Fulloon, D.W.J. Moloney, and T. Mosandl J. Org. Chem. 64 1999 3608
- (1999) J. Org. Chem. , vol.64 , pp. 3608
- Wentrup, C.¹ Rao, R.V.V.² Frank, W.³ Fulloon, B.E.⁴ Moloney, D.W.J.⁵ Mosandl, T.⁶

6
- 0043283315
- C. Plüg, W. Frank, and C. Wentrup J. Chem. Soc., Perkin Trans. 2 1999 1087
- (1999) J. Chem. Soc., Perkin Trans. , vol.2 , pp. 1087
- Plüg, C.¹ Frank, W.² Wentrup, C.³

7
- 0034743829
- H.G. Andersen, U. Mitschke, and C. Wentrup J. Chem. Soc., Perkin Trans. 2 2001 602
- (2001) J. Chem. Soc., Perkin Trans. , vol.2 , pp. 602
- Andersen, H.G.¹ Mitschke, U.² Wentrup, C.³

8
- 0037134228
- H. Bibas, D.W.J. Moloney, R. Neumann, M. Shtaiwi, P.V. Bernhardt, and C. Wentrup J. Org. Chem. 67 2002 2619
- (2002) J. Org. Chem. , vol.67 , pp. 2619
- Bibas, H.¹ Moloney, D.W.J.² Neumann, R.³ Shtaiwi, M.⁴ Bernhardt, P.V.⁵ Wentrup, C.⁶

9
- 0037195761
- M. Shtaiwi, and C. Wentrup J. Org. Chem. 67 2002 8558
- (2002) J. Org. Chem. , vol.67 , pp. 8558
- Shtaiwi, M.¹ Wentrup, C.²

10
- 7044259105
- Unpublished results.
- R. Naduvile Veedu, C. Wentrup, Unpublished results.
- Naduvile Veedu, R.¹ Wentrup, C.²

11
- 2042536509
- E.A. Williams, J.D. Cargoli, and A. Ewo J. Chem. Soc., Chem. Commun. 1975 367
- (1975) J. Chem. Soc., Chem. Commun. , pp. 367
- Williams, E.A.¹ Cargoli, J.D.² Ewo, A.³

12
- 33845471967
- A.J. Beeler, A.M. Orendt, D.M. Grant, P.W. Cutts, J. Michl, K.W. Zilm, J.W. Downing, J.C. Facelli, M.S. Schindler, and W. Kutzelnigg J. Am. Chem. Soc. 106 1984 7672
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 7672
- Beeler, A.J.¹ Orendt, A.M.² Grant, D.M.³ Cutts, P.W.⁴ Michl, J.⁵ Zilm, K.W.⁶ Downing, J.W.⁷ Facelli, J.C.⁸ Schindler, M.S.⁹ Kutzelnigg, W.¹⁰

13
- 84982347459
- 2, see: T. Kappe, and E. Ziegler Angew. Chem., Int. Ed. Engl. 13 1974 491
- (1974) Angew. Chem., Int. Ed. Engl. , vol.13 , pp. 491
- Kappe, T.¹ Ziegler, E.²

14
- 0003926839
- Wiley Chichester
- For a text book see F. Jensen Introduction to Computational Chemistry 1999 Wiley Chichester
- (1999) Introduction to Computational Chemistry
- Jensen, F.¹

15
- 0000189651
- A.D. Becke J. Chem. Phys. 98 1993 5648
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

16
- 0345491105
- C. Lee, W. Yang, and R.G. Parr Phys. Rev. B: Condens. Matter 37 1988 785
- (1988) Phys. Rev. B: Condens. Matter , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

17
- 6944251055
- C. Moller, and M.S. Plesset Phys. Rev. 46 1934 618
- (1934) Phys. Rev. , vol.46 , pp. 618
- Moller, C.¹ Plesset, M.S.²

18
- 25044455217
- M. Head-Gordon, J.A. Pople, and M.J. Frisch Chem. Phys. Lett. 153 1988 503
- (1988) Chem. Phys. Lett. , vol.153 , pp. 503
- Head-Gordon, M.¹ Pople, J.A.² Frisch, M.J.³

19
- 0004133516
- Gaussian, Inc., Pittsburgh PA
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., 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. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, 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, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople, gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh PA, 1998.
- (1998) Gaussian 98, Revision A.9
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery Jr., J.A.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

20
- 33748545144
- P.C. Hariharan, and J.A. Pople Theor. Chim. Acta 28 1973 213
- (1973) Theor. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

21
- 0011965942
- W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople, and J.S. Binkley J. Am. Chem. Soc. 104 1982 5039
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 5039
- Pietro, W.J.¹ Francl, M.M.² Hehre, W.J.³ Defrees, D.J.⁴ Pople, J.A.⁵ Binkley, J.S.⁶

22
- 0000649832
- R. Krishnan, M.J. Frisch, and J.A. Pople J. Chem. Phys. 72 1980 4244
- (1980) J. Chem. Phys. , vol.72 , pp. 4244
- Krishnan, R.¹ Frisch, M.J.² Pople, J.A.³

23
- 84986468715
- T. Clark, J. Chandrasekhar, G.W. Spitznagel, and P.v.R. Schleyer J. Comput. Chem. 4 1983 294
- (1983) J. Comput. Chem. , vol.4 , pp. 294
- Clark, T.¹ Chandrasekhar, J.² Spitznagel, G.W.³ Schleyer, V.P.R.⁴

24
- 36549091139
- M.J. Frisch, J.A. Pople, and J.S. Binkley J. Chem. Phys. 80 1984 3265
- (1984) J. Chem. Phys. , vol.80 , pp. 3265
- Frisch, M.J.¹ Pople, J.A.² Binkley, J.S.³

25
- 40749094858
- R. Ditchfield Mol. Phys. 27 1974 789
- (1974) Mol. Phys. , vol.27 , pp. 789
- Ditchfield, R.¹

26
- 11744305193
- K. Wolinski, J.F. Hilton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251
- Wolinski, K.¹ Hilton, J.F.² Pulay, P.³

27
- 0001556625
- J.R. Cheeseman, M.J. Frisch, F.J. Devlin, and P.J. Stephens J. Phys. Chem. A 104 2000 1039
- (2000) J. Phys. Chem. a , vol.104 , pp. 1039
- Cheeseman, J.R.¹ Frisch, M.J.² Devlin, F.J.³ Stephens, P.J.⁴

28
- 0002928871
- R.F.W. Bader Acc. Chem. Res. 18 1985 9
- (1985) Acc. Chem. Res. , vol.18 , pp. 9
- Bader, R.F.W.¹

29
- 0004157499
- Clarendon Press Oxford
- R.F.W. Bader Atoms in Molecules: a Quantum Theory 1990 Clarendon Press Oxford
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

30
- 0035871851
- F. Biegler-König, J. Schönbohm, and D. Bayles J. Comput. Chem. 22 2001 545
- (2001) J. Comput. Chem. , vol.22 , pp. 545
- Biegler-König, F.¹ Schönbohm, J.² Bayles, D.³

31
- 0000196581
- R. Koch, B. Wiedel, and C. Wentrup J. Chem. Soc., Perkin Trans. 2 1997 1851
- (1997) J. Chem. Soc., Perkin Trans. 2 , pp. 1851
- Koch, R.¹ Wiedel, B.² Wentrup, C.³

32
- 33748729520
- A. Reisinger, R. Koch, and C. Wentrup J. Chem. Soc., Perkin Trans. 1 1998 2247
- (1998) J. Chem. Soc., Perkin Trans. 1 , pp. 2247
- Reisinger, A.¹ Koch, R.² Wentrup, C.³

33
- 2342614197
- A. Reisinger, R. Koch, P.V. Bernhardt, and C. Wentrup Org. Biomol. Chem. 2 2004 1227
- (2004) Org. Biomol. Chem. , vol.2 , pp. 1227
- Reisinger, A.¹ Koch, R.² Bernhardt, P.V.³ Wentrup, C.⁴

34
- 0035396931
- S. Patchkovskii, J. Autschbach, and T. Ziegler J.Chem. Phys. 115 2001 26
- (2001) J.Chem. Phys. , vol.115 , pp. 26
- Patchkovskii, S.¹ Autschbach, J.² Ziegler, T.³

35
- 0037526125
- J. Poater, E. van Lenthe, and E.J. Baerends J. Chem. Phys. 118 2003 8584
- (2003) J. Chem. Phys. , vol.118 , pp. 8584
- Poater, J.¹ Van Lenthe, E.² Baerends, E.J.³

36
- 0141545035
- M.J. Allen, T.W. Keal, and D.J. Tozer Chem. Phys. Lett. 380 2003 70
- (2003) Chem. Phys. Lett. , vol.380 , pp. 70
- Allen, M.J.¹ Keal, T.W.² Tozer, D.J.³

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