SCOPUS 정보 검색 플랫폼

European Journal of Inorganic Chemistry

Volumn , Issue 5, 2007, Pages 675-683

CO2 fixation by alkylzinc amides: A quantum chemical study motivated by recent experimental results

(1) Himmel, Hans Jörg a

a UNIVERSITY OF HEIDELBERG (Germany)

Author keywords

CO2 fixation; Quantum chemical calculations; Reaction mechanisms; Zinc

Indexed keywords

ACTIVATION ENERGY; AMIDES; DIMERS; ELECTRONIC PROPERTIES; MONOMERS; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; ZINC; ZINC COMPOUNDS;

CO2 FIXATION; FOUR-MEMBERED RINGS; GENERAL FORMULAS; MONOMERICS; QUANTUM CHEMICAL CALCULATIONS; QUANTUM CHEMICAL STUDIES; QUANTUM-CHEMICAL CALCULATION; REACTION MECHANISM; REACTION PATHWAYS; ZINC;

CARBON DIOXIDE;

EID: 34250834392 PISSN: 14341948 EISSN: 10990682 Source Type: Journal
DOI: 10.1002/ejic.200600840 Document Type: Article

Times cited : (12)

References (42)

1
- 33645844542
- See, for example:, and references therein
- See, for example: P. B. Reich, S. E. Hobbie, T. Lee, D. S. Ellsworth, J. B. West, D. Tilman, J. M. H. Knops, S. Naeem, J. Trost, Nature 2006, 440, 922; and references therein.
- (2006) Nature , vol.440 , pp. 922
- Reich, P.B.¹ Hobbie, S.E.² Lee, T.³ Ellsworth, D.S.⁴ West, J.B.⁵ Tilman, D.⁶ Knops, J.M.H.⁷ Naeem, S.⁸ Trost, J.⁹

2
- 14044256734
- See, for example: a
- See, for example: a) K. K. Pandey, Coord. Chem. Rev. 1995, 140, 37-114;
- (1995) Coord. Chem. Rev , vol.140 , pp. 37-114
- Pandey, K.K.¹

3
- 0030554252
- b) W. Leitner, Coord. Chem. Rev. 1996, 153, 257.
- (1996) Coord. Chem. Rev , vol.153 , pp. 257
- Leitner, W.¹

4
- 4544303533
- I. Castro-Rodriguez, H. Nakai, L. N. Zakharov, A. L. Rheingold, K. Meyer, Science 2004, 305, 1757.
- (2004) Science , vol.305 , pp. 1757
- Castro-Rodriguez, I.¹ Nakai, H.² Zakharov, L.N.³ Rheingold, A.L.⁴ Meyer, K.⁵

5
- 33747885086
- C.-C. Chang, M.-C. Liao, T.-H. Chang, S.-M. Peng, G.-H. Lee, Angew. Chem. 2005, 117, 7584;
- (2005) Angew. Chem , vol.117 , pp. 7584
- Chang, C.-C.¹ Liao, M.-C.² Chang, T.-H.³ Peng, S.-M.⁴ Lee, G.-H.⁵

6
- 85163246797
- Angew. Chem. Int. Ed. 2005, 44, 7418.
- (2005) Chem. Int. Ed , vol.44 , pp. 7418
- Angew¹

7
- 34247547595
- H. Phull, D. Alberti, I. Korabkov, S. Gambarotta, P. H. M. Budzelaar, Angew. Chem. 2006, 118, 5457.
- (2006) Angew. Chem , vol.118 , pp. 5457
- Phull, H.¹ Alberti, D.² Korabkov, I.³ Gambarotta, S.⁴ Budzelaar, P.H.M.⁵

8
- 0000809071
- See, for example: a
- See, for example: a) M. Ruf, H. Vahrenkamp, Inorg. Chem. 1996, 35, 6571;
- (1996) Inorg. Chem , vol.35 , pp. 6571
- Ruf, M.¹ Vahrenkamp, H.²

9
- 33745380495
- b) M. Ruf, F. A. Schell, R. Walz, H. Vahrenkamp, Chem. Ber./Recueil 1997, 130, 101;
- (1997) Chem. Ber./Recueil , vol.130 , pp. 101
- Ruf, M.¹ Schell, F.A.² Walz, R.³ Vahrenkamp, H.⁴

10
- 0032795252
- c) H. Vahrenkamp, Acc. Chem. Res. 1999, 32, 589;
- (1999) Acc. Chem. Res , vol.32 , pp. 589
- Vahrenkamp, H.¹

11
- 25144502944
- and references therein
- d) A. Peter, H. Vahrenkamp, Z. Anorg. Allg. Chem. 2005, 631, 2347, and references therein.
- (2005) Z. Anorg. Allg. Chem , vol.631 , pp. 2347
- Peter, A.¹ Vahrenkamp, H.²

12
- 23044466103
- See, for example
- See, for example: B. Bauer-Siebenlist, F. Meyer, E. Farkas, D. Vidovic, S. Dechert, Chem. Eur. J. 2005, 11, 4349.
- (2005) Chem. Eur. J , vol.11 , pp. 4349
- Bauer-Siebenlist, B.¹ Meyer, F.² Farkas, E.³ Vidovic, D.⁴ Dechert, S.⁵

13
- 0033470059
- C.-C. Chang, M. S. Ameerunisha, Coord. Chem. Rev. 1999, 189, 199.
- (1999) Coord. Chem. Rev , vol.189 , pp. 199
- Chang, C.-C.¹ Ameerunisha, M.S.²

14
- 0030064654
- a) T. C. Taylor, I. Andersson, Nat. Struct. Biol. 1996, 3, 95;
- (1996) Nat. Struct. Biol , vol.3 , pp. 95
- Taylor, T.C.¹ Andersson, I.²

15
- 0028773642
- b) J. Newman, S. Gutteridge, Structure 1994, 2, 495;
- (1994) Structure , vol.2 , pp. 495
- Newman, J.¹ Gutteridge, S.²

16
- 0000672797
- and references therein
- c) W. W. Cleland, T. J. Andrews, S. Gutteridge, F. C. Hartman, G. H. Lorimer, Chem. Rev. 1998, 98, 549, and references therein.
- (1998) Chem. Rev , vol.98 , pp. 549
- Cleland, W.W.¹ Andrews, T.J.² Gutteridge, S.³ Hartman, F.C.⁴ Lorimer, G.H.⁵

17
- 0033073985
- and references therein
- D. Walther, M. Ruben, S. Rau. Coord. Chem. Rev. 1999, 182, 67; and references therein.
- (1999) Coord. Chem. Rev , vol.182 , pp. 67
- Walther, D.¹ Ruben, M.² Rau, S.³

18
- 85163243555
- a) E. Jabry, M. B. Car, P. Hausinger, P. A. Karplus, Science 1995, 268, 998;
- (1995) Science , vol.268 , pp. 998
- Jabry, E.¹ Car, M.B.² Hausinger, P.³ Karplus, P.A.⁴

19
- 0029651190
- b) L. S. Park, R. P. Hausinger, Science 1995, 267, 1156.
- (1995) Science , vol.267 , pp. 1156
- Park, L.S.¹ Hausinger, R.P.²

20
- 4944242034
- Y. Tang, L. N. Zakharov, A. L. Rheingold, R. A. Kemp, Organometallics 2004, 23, 4788.
- (2004) Organometallics , vol.23 , pp. 4788
- Tang, Y.¹ Zakharov, L.N.² Rheingold, A.L.³ Kemp, R.A.⁴

21
- 0037164619
- U. Köhn, E. Anders, Tetrahedron Lett. 2002, 43, 9585.
- (2002) Tetrahedron Lett , vol.43 , pp. 9585
- Köhn, U.¹ Anders, E.²

22
- 4544275222
- S. O. N. Lill, U. Köhn, E. Anders, Eur. J. Org. Chem. 2004, 2868.
- (2004) Eur. J. Org. Chem , pp. 2868
- Lill, S.O.N.¹ Köhn, U.² Anders, E.³

23
- 37049086775
- M. B. Hursthouse, M. A. Malik, M. Motevalli, P. O'Brien, J. Chem. Soc., Chem. Commun. 1991, 1690.
- (1991) J. Chem. Soc., Chem. Commun , pp. 1690
- Hursthouse, M.B.¹ Malik, M.A.² Motevalli, M.³ O'Brien, P.⁴

24
- 37049079009
- I. Abrahams, M. A. Malik, M. Motevalli, P. O'Brien, J. Chem. Soc., Dalton Trans. 1995, 1043.
- (1995) J. Chem. Soc., Dalton Trans , pp. 1043
- Abrahams, I.¹ Malik, M.A.² Motevalli, M.³ O'Brien, P.⁴

25
- 12344280855
- Y. Tang, W. S. Kassel, L. N. Zakharov, A. L. Rheingold, R. A. Kemp, Inorg. Chem. 2005, 44, 359.
- (2005) Inorg. Chem , vol.44 , pp. 359
- Tang, Y.¹ Kassel, W.S.² Zakharov, L.N.³ Rheingold, A.L.⁴ Kemp, R.A.⁵

26
- 0001151030
- M. Westerhausen, M. Wieneke, W. Schwarz, J. Organomet. Chem. 1999, 572, 249.
- (1999) J. Organomet. Chem , vol.572 , pp. 249
- Westerhausen, M.¹ Wieneke, M.² Schwarz, W.³

27
- 85163242556
- 2 fails to remain wholly intact in arene solution and a dynamic monomer-dimer equilibrium exists. See: D. R. Armstrong, G. C. Forbes, R. E. Mulvey, W. Clegg, D. M. Tooke, J. Chem. Soc., Dalton Trans. 2002, 1656.
- 2 fails to remain wholly intact in arene solution and a dynamic monomer-dimer equilibrium exists. See: D. R. Armstrong, G. C. Forbes, R. E. Mulvey, W. Clegg, D. M. Tooke, J. Chem. Soc., Dalton Trans. 2002, 1656.

28
- 0347568498
- D. J. Darensbourg, W.-Z. Lee, A. L. Phelps, E. Guidry, Organometallics 2003, 22, 5585.
- (2003) Organometallics , vol.22 , pp. 5585
- Darensbourg, D.J.¹ Lee, W.-Z.² Phelps, A.L.³ Guidry, E.⁴

29
- 0001129356
- S. Park, A. L. Rheingold, D. M. Roundhill, Organometallics 1991, 10, 615.
- (1991) Organometallics , vol.10 , pp. 615
- Park, S.¹ Rheingold, A.L.² Roundhill, D.M.³

30
- 85163244070
- 2r symmetry, but the mirror plane changes.
- 2r symmetry, but the mirror plane changes.

31
- 85163244376
- Calculations were also carried out for CO2 fixation by the analogue magnesium model compound HMgNH2 to obtain information on the effect that variation of the metal atom brings about. This reaction was shown to follow the same pattern as that of the Zn compound. The vertical approach again leads to a small minimum, which this time adopts a Mg-N-C angle of 109.8° and an energy relative to the sum of the energies of the separated reactants of -25 (BP/SVP) or -6 kJ·mol-1 (BP/TZVPP, The interatomic distances (Mg-N 191.6, C-O 117.3, C⋯N 302.3 pm) and the O-C-O angle (176.1°) again indicate that the geometries of the two reactants are only slightly influenced by this adduct formation. The intermediate featuring a four-membered Mg-N-C-O ring formed in the course of the parallel approach now exhibits a relative energy of -127 (BP/SVP) or -79 kJ·mol-1 BP/TZVPP, It is reached at a Zn-N-C angle of 8
- -1 (BP/TZVPP) the overall reaction energy for carbamate formation is almost twice as large as that for the Zn compound.

32
- 0035121070
- K.-C. Yang, C.-C. Chang, C.-S. Yeh, G.-H. Lee, S.-M. Peng, Organometallics 2001, 20, 126.
- (2001) Organometallics , vol.20 , pp. 126
- Yang, K.-C.¹ Chang, C.-C.² Yeh, C.-S.³ Lee, G.-H.⁴ Peng, S.-M.⁵

33
- 0035966467
- M. Westerhausen, T. Bollwein, A. Pfitzner, T. Nilges, H.-J. Deiseroth, Inorg. Chim. Acta 2001, 312, 239.
- (2001) Inorg. Chim. Acta , vol.312 , pp. 239
- Westerhausen, M.¹ Bollwein, T.² Pfitzner, A.³ Nilges, T.⁴ Deiseroth, H.-J.⁵

34
- 4243539377
- a) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165;
- (1989) Chem. Phys. Lett , vol.162 , pp. 165
- Ahlrichs, R.¹ Bär, M.² Häser, M.³ Horn, H.⁴ Kölmel, C.⁵

35
- 22944484208
- b) K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 240, 283;
- (1995) Chem. Phys. Lett , vol.240 , pp. 283
- Eichkorn, K.¹ Treutler, O.² Öhm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

36
- 3743098842
- c) K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652;
- (1995) Chem. Phys. Lett , vol.242 , pp. 652
- Eichkorn, K.¹ Treutler, O.² Öhm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

37
- 0031285825
- d) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119;
- (1997) Theor. Chem. Acc , vol.97 , pp. 119
- Eichkorn, K.¹ Weigend, F.² Treutler, O.³ Ahlrichs, R.⁴

38
- 0031285839
- e) F. Weigend, M. Häser, Theor. Chem. Acc. 1997, 97, 331;
- (1997) Theor. Chem. Acc , vol.97 , pp. 331
- Weigend, F.¹ Häser, M.²

39
- 0040759177
- f) F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 1998, 294, 143.
- (1998) Chem. Phys. Lett , vol.294 , pp. 143
- Weigend, F.¹ Häser, M.² Patzelt, H.³ Ahlrichs, R.⁴

40
- 0000189651
- a) A. D. Becke, J. Chem. Phys. 1993, 98, 5648;
- (1993) J. Chem. Phys , vol.98 , pp. 5648
- Becke, A.D.¹

41
- 33751157732
- b) P. J. Stephens. F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623.
- (1994) J. Phys. Chem , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

42
- 26344435738
- A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
- (1992) J. Chem. Phys , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.