A 1,3-diaza-2,4-distannacyclobutanediide: Synthesis, structure, and bonding

Angewandte Chemie - International Edition

Volumn 43, Issue 34, 2004, Pages 4500-4504

  Cox, Hazel ^a   Hitchcock, Peter B ^a   Lappert, Michael F ^a   Pierssens, Luc J M ^a  

^a UNIVERSITY OF SUSSEX   (United Kingdom)

Author keywords

Density functional calculations; Heterocycles; Radicals; Tin

Indexed keywords

CHEMICAL BONDS; CHEMICAL REACTIONS; COMPUTATIONAL METHODS; STRUCTURE (COMPOSITION); SYNTHESIS (CHEMICAL);

DIAMAGNETIC COMPOUNDS;

TIN COMPOUNDS;

1,3 DIAZA 2,4 DISTANNACYCLOBUTANEDIIDE; CHLORINE DERIVATIVE; SILICON DERIVATIVE; SILVER DERIVATIVE; TIN DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; SYNTHESIS;

EID: 4544379229     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200460039     Document Type: Article

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46. Calculations were performed by using Slater-type orbitals with the BP86 functional as implemented in ADF2000.02 (E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41). The numerical integration procedure applied for the calculations is that of G. te Velde and E. J. Baerends (J. Comput. Phys. 1992, 99, 84). A triple-ξ Slater-Type-Orbital (STO) basis set with a polarization function was used for describing the valence electrons of Sn (4d 5s 5p), N (2s 2p), Cl (3s 3p) and Si (3s, 3p). A double-ξ STO basis set was used for C (2s 2p) and H, augmented by an extra polarization function. Electrons in lower shells were treated with ihe frozen core approximation. Energies of 3 were calculated by using the local density approximation (LDA) (S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200). The non-local exchange of A. D. Becke (A. D. Becke, Phys. Rev. A 1988, 38, 2398) and the non-local correlation correction of J. P. Perdew (J. P. Perdew, Phys. Rev. B 1986, 33, 8822) and the scalar relativistic correction (T. Ziegler, V. Tschinke, E. J. Baerends, J. G. Snijders, W. J. Ravenek, J. Phys. Chem. 1989, 93, 3050) were applied to the LDA density. NMR chemical shifts were calculated by using the implementation by G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1995, 99, 606.
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48. Calculations were performed by using Slater-type orbitals with the BP86 functional as implemented in ADF2000.02 (E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41). The numerical integration procedure applied for the calculations is that of G. te Velde and E. J. Baerends (J. Comput. Phys. 1992, 99, 84). A triple-ξ Slater-Type-Orbital (STO) basis set with a polarization function was used for describing the valence electrons of Sn (4d 5s 5p), N (2s 2p), Cl (3s 3p) and Si (3s, 3p). A double-ξ STO basis set was used for C (2s 2p) and H, augmented by an extra polarization function. Electrons in lower shells were treated with ihe frozen core approximation. Energies of 3 were calculated by using the local density approximation (LDA) (S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200). The non-local exchange of A. D. Becke (A. D. Becke, Phys. Rev. A 1988, 38, 2398) and the non-local correlation correction of J. P. Perdew (J. P. Perdew, Phys. Rev. B 1986, 33, 8822) and the scalar relativistic correction (T. Ziegler, V. Tschinke, E. J. Baerends, J. G. Snijders, W. J. Ravenek, J. Phys. Chem. 1989, 93, 3050) were applied to the LDA density. NMR chemical shifts were calculated by using the implementation by G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1995, 99, 606.
49. Calculations were performed by using Slater-type orbitals with the BP86 functional as implemented in ADF2000.02 (E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41). The numerical integration procedure applied for the calculations is that of G. te Velde and E. J. Baerends (J. Comput. Phys. 1992, 99, 84). A triple-ξ Slater-Type-Orbital (STO) basis set with a polarization function was used for describing the valence electrons of Sn (4d 5s 5p), N (2s 2p), Cl (3s 3p) and Si (3s, 3p). A double-ξ STO basis set was used for C (2s 2p) and H, augmented by an extra polarization function. Electrons in lower shells were treated with ihe frozen core approximation. Energies of 3 were calculated by using the local density approximation (LDA) (S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200). The non-local exchange of A. D. Becke (A. D. Becke, Phys. Rev. A 1988, 38, 2398) and the non-local correlation correction of J. P. Perdew (J. P. Perdew, Phys. Rev. B 1986, 33, 8822) and the scalar relativistic correction (T. Ziegler, V. Tschinke, E. J. Baerends, J. G. Snijders, W. J. Ravenek, J. Phys. Chem. 1989, 93, 3050) were applied to the LDA density. NMR chemical shifts were calculated by using the implementation by G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1995, 99, 606.
50. Calculations were performed by using Slater-type orbitals with the BP86 functional as implemented in ADF2000.02 (E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41). The numerical integration procedure applied for the calculations is that of G. te Velde and E. J. Baerends (J. Comput. Phys. 1992, 99, 84). A triple-ξ Slater-Type-Orbital (STO) basis set with a polarization function was used for describing the valence electrons of Sn (4d 5s 5p), N (2s 2p), Cl (3s 3p) and Si (3s, 3p). A double-ξ STO basis set was used for C (2s 2p) and H, augmented by an extra polarization function. Electrons in lower shells were treated with ihe frozen core approximation. Energies of 3 were calculated by using the local density approximation (LDA) (S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200). The non-local exchange of A. D. Becke (A. D. Becke, Phys. Rev. A 1988, 38, 2398) and the non-local correlation correction of J. P. Perdew (J. P. Perdew, Phys. Rev. B 1986, 33, 8822) and the scalar relativistic correction (T. Ziegler, V. Tschinke, E. J. Baerends, J. G. Snijders, W. J. Ravenek, J. Phys. Chem. 1989, 93, 3050) were applied to the LDA density. NMR chemical shifts were calculated by using the implementation by G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1995, 99, 606.
51. Calculations were performed by using Slater-type orbitals with the BP86 functional as implemented in ADF2000.02 (E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41). The numerical integration procedure applied for the calculations is that of G. te Velde and E. J. Baerends (J. Comput. Phys. 1992, 99, 84). A triple-ξ Slater-Type-Orbital (STO) basis set with a polarization function was used for describing the valence electrons of Sn (4d 5s 5p), N (2s 2p), Cl (3s 3p) and Si (3s, 3p). A double-ξ STO basis set was used for C (2s 2p) and H, augmented by an extra polarization function. Electrons in lower shells were treated with ihe frozen core approximation. Energies of 3 were calculated by using the local density approximation (LDA) (S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200). The non-local exchange of A. D. Becke (A. D. Becke, Phys. Rev. A 1988, 38, 2398) and the non-local correlation correction of J. P. Perdew (J. P. Perdew, Phys. Rev. B 1986, 33, 8822) and the scalar relativistic correction (T. Ziegler, V. Tschinke, E. J. Baerends, J. G. Snijders, W. J. Ravenek, J. Phys. Chem. 1989, 93, 3050) were applied to the LDA density. NMR chemical shifts were calculated by using the implementation by G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1995, 99, 606.
52. Calculations were performed by using Slater-type orbitals with the BP86 functional as implemented in ADF2000.02 (E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 1973, 2, 41). The numerical integration procedure applied for the calculations is that of G. te Velde and E. J. Baerends (J. Comput. Phys. 1992, 99, 84). A triple-ξ Slater-Type-Orbital (STO) basis set with a polarization function was used for describing the valence electrons of Sn (4d 5s 5p), N (2s 2p), Cl (3s 3p) and Si (3s, 3p). A double-ξ STO basis set was used for C (2s 2p) and H, augmented by an extra polarization function. Electrons in lower shells were treated with ihe frozen core approximation. Energies of 3 were calculated by using the local density approximation (LDA) (S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200). The non-local exchange of A. D. Becke (A. D. Becke, Phys. Rev. A 1988, 38, 2398) and the non-local correlation correction of J. P. Perdew (J. P. Perdew, Phys. Rev. B 1986, 33, 8822) and the scalar relativistic correction (T. Ziegler, V. Tschinke, E. J. Baerends, J. G. Snijders, W. J. Ravenek, J. Phys. Chem. 1989, 93, 3050) were applied to the LDA density. NMR chemical shifts were calculated by using the implementation by G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1995, 99, 606.
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