Homo- and heterochiral dimers (PHFX) 2, X = Cl, CN, CH 3, NC: To what extent do they differ?

Chemical Physics Letters

Volumn 538, Issue , 2012, Pages 14-18

  Del Bene, Janet E ^a   Sanchez Sanz, Goar ^b   Alkorta, Ibon ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MP2; EXPERIMENTAL VALUES; HOMOCHIRAL; SPIN-SPIN COUPLING CONSTANTS;

BINDING ENERGY; CALCULATIONS; CHLORINE; DIMERS; SHIELDING;

ISOMERS;

EID: 84861576906     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.04.039     Document Type: Article

References (50)

1. I. Agranat, and S. Sarel Enantiomer 1 1996 249
2. P. Cintas Chirality 20 2008 2
3. I. Agranat, H. Caner, and J. Caldwell Nat. Rev. Drug Discovery 1 2002 753
4. W.H. Pirkle, and T.C. Pochapsky Chem. Rev. 89 1989 347
5. H. Wan, and L.G. Blomberg J. Chromatogr. A 875 2000 43
6. B. Behzadi, S. Romer, R. Fasel, and K.-H. Ernst J. Am. Chem. Soc. 126 2004 9176
7. M.A. Mateos-Timoneda, M. Crego-Calama, and D.N. Reinhoudt Chem. Soc. Rev. 33 2004 363
8. W.H. Pirkle, P.G. Murray, and S.R. Wilson J. Org. Chem. 61 1996 4775
9. I. Alkorta, and J. Elguero J. Am. Chem. Soc. 124 2002 1488
10. O. Picazo, I. Alkorta, and J. Elguero J. Org. Chem. 68 2003 7485
11. I. Rozas, I. Alkorta, and J. Elguero J. Phys. Chem. A 110 2006 13310
12. I. Alkorta, J. Elguero, and K. Zborowski J. Phys. Chem. A 111 2007 1096
13. A. Dobashi, N. Saito, Y. Motoyama, and S. Hara J. Am. Chem. Soc. 108 1986 307
14. C. Giordano, A. Restelli, M. Villa, and R. Annunziata J. Org. Chem. 56 1991 2270
15. J. Wagger, S.G. Grdadolnik, U. Grošelj, A. Meden, B. Stanovnik, and J. Svete Tetrahedron: Asymmetry 18 2007 464
16. J.E. Del Bene, I. Alkorta, and J. Elguero Can. J. Chem. 88 2010 694
17. S. Garten, P.U. Biedermann, I. Agranat, and S. Topiol Chirality 17 2005 S159
18. I. Alkorta, and J. Elguero J. Leszczynski, M.K. Shukla, Practical Aspects of Computational Chemistry 2010 Springer 37
19. M.R. Sundberg, R. Uggla, C. Viñas, F. Teixidor, S. Paavola, and R. Kivekäs Inorg. Chem. Commun. 10 2007 713
20. S. Tschirschwitz, P. Lonnecke, and E. Hey-Hawkins Dalton Trans. 2007 1377
21. S. Bauer, S. Tschirschwitz, P. Lönnecke, R. Frank, B. Kirchner, M.L. Clarke, and E. Hey-Hawkins Eur. J. Inorg. Chem. 2009 2776
22. S. Zahn, R. Frank, E. Hey-Hawkins, and B. Kirchner Chem. Eur. J. 17 2011 6034
23. M. Solimannejad, M. Gharabaghi, and S. Scheiner J. Chem. Phys. 134 2011 024312
24. S. Scheiner J. Chem. Phys. 134 2011 094315
25. S. Scheiner Chem. Phys. 387 2011 79
26. S. Scheiner J. Phys. Chem. A 115 2011 11202
27. J.E. Del Bene, I. Alkorta, G. Sánchez-Sanz, and J. Elguero Chem. Phys. Lett. 512 2011 184
28. J.E. Del Bene, I. Alkorta, G. Sanchez-Sanz, and J. Elguero J. Phys. Chem. A 115 2011 13724
29. J.E. Del Bene, I. Alkorta, G. Sánchez-Sanz, and J. Elguero J. Phys. Chem. A 116 2012 3056
30. J.M. Lehn, and B. Munsch Mol. Phys. 23 1972 91
31. C.C. Levin J. Am. Chem. Soc. 97 1975 5649
32. S. Yabushita, and M.S. Gordon Chem. Phys. Lett. 117 1985 321
33. J.A. Pople, J.S. Binkley, and R. Seeger Int. J. Quantum Chem., Quantum Chem. Symp. 10 1976 1
34. R. Krishnan, and J.A. Pople Int. J. Quantum Chem. 14 1978 91
35. R.J. Bartlett, and D.M. Silver J. Chem. Phys. 62 1975 3258
36. R.J. Bartlett, and G.D. Purvis Int. J. Quantum Chem. 14 1978 561
37. J.E. Del Bene J. Phys. Chem. 97 1993 107
38. T.H. Dunning J. Chem. Phys. 90 1989 1007
39. D.E. Woon, and T.H. Dunning J. Chem. Phys. 103 1995 4572
40. G. Chałasiński, and M.M. Szcześniak Chem. Rev. 100 2000 4227
41. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
42. H. J. Werner, et al. MOLPRO, Version 2010.1, a Package Of Ab Initio Programs, Cardiff, UK, 2010.
43. S.A. Perera, M. Nooijen, and R.J. Bartlett J. Chem. Phys. 104 1996 3290
44. S.A. Perera, H. Sekino, and R.J. Bartlett J. Chem. Phys. 101 1994 2186
45. A. Schäfer, H. Horn, and R. Ahlrichs J. Chem. Phys. 97 1992 2571
46. R. Ditchfield Mol. Phys. 27 1974 789
47. M.J. Frisch Gaussian 09 2009 Gaussian, Inc. Wallingford CT
48. J.F. Stanton et al., ACES II is a program product of the Quantum Theorey Project, University of Florida. Integral packages included are VMOL (J. Almlöf and Taylor PR); VPROPS (P.R. Taylor); ABACUS (T. Helgaker, H.J.Aa. Jensen, P. Jorgensen, J. Olsen, and P.R. Taylor). Brillouin-Wigner Perturbation Theory was implement by J. Pittner.
49. L. Easson, and E. Stedman Biochem. J. 27 1933 1257
50. O. Picazo, I. Alkorta, J. Elguero, O. Mó, and M. Yáñez J. Phys. Org. Chem. 18 2005 491