σ, π Aromaticity and anti-aromaticity as retrieved by the linear response kernel

Physical Chemistry Chemical Physics

Volumn 15, Issue 8, 2013, Pages 2882-2889

  Fias, Stijn ^a   Geerlings, Paul ^a   Ayers, Paul ^b   De Proft, Frank ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b MCMASTER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84873286040     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c2cp43612d     Document Type: Article

References (46)

1. V. Minkin, M. Glukhovtsev and B. Simkin, Aromaticity and Antiaromaticity, Wiley Interscience, New York, 1994
2. Aromaticity and Metal Clusters, ed., P. K. Chattaraj, CRC Press, 2010
3. M. Cyrañski T. M. Krygowski A. R. Katritzky P. v. R. Schleyer J. Org. Chem. 2002 67 1333 1338
4. T. Krygowski M. Cyrañski Chem. Rev. 2001 101 1385 1419
5. J. Poater M. Duran M. Solà B. Silvi Chem. Rev. 2005 105 3911 3947
6. V. Elser R. Haddon Nature 1987 325 792 794
7. P. Schleyer C. Maerker A. Dransfeld H. Jiao N. Hommes J. Am. Chem. Soc. 1996 118 6317 6318
8. P. Lazzeretti Phys. Chem. Chem. Phys. 2004 6 217 223
9. E. Steiner P. W. Fowler J. Phys. Chem. A 2001 105 9553 9562
10. E. Steiner P. Fowler L. Jenneskens Angew. Chem., Int. Ed. 2001 40 362 366
11. F. De Proft P. Geerlings Chem. Rev. 2001 101 1451 1464
12. Z. Zhou R. G. Parr J. F. Garst Tetrahedron Lett. 1988 29 4843 4846
13. Z. Zhou R. G. Parr J. Am. Chem. Soc. 1989 111 7371 7379
14. F. De Proft P. Geerlings Phys. Chem. Chem. Phys. 2004 6 242 248
15. R. Parr R. A. Donnelly M. Levy W. E. Palke J. Chem. Phys. 1978 68 3801 3807
16. P. Geerlings F. De Proft W. Langenaeker Chem. Rev. 2003 103 1793 1873
17. N. Sablon F. De Proft P. Geerlings J. Phys. Chem. Lett. 2010 1 1228 1234
18. N. Sablon F. De Proft P. Geerlings Chem. Phys. Lett. 2010 498 192 197
19. N. Sablon F. De Proft M. Solà P. Geerlings Phys. Chem. Chem. Phys. 2012 14 3960 3967
20. M. Berkowitz R. G. Parr J. Chem. Phys. 1988 88 2554 2557
21. P. W. Ayers Theor. Chem. Acc. 2001 106 271 279
22. P. W. Ayers Faraday Discuss. 2007 135 161 190
23. R. Bader, Atoms in Molecules: A Quantum Theory, Clarendon Press, Oxford, 1990
24. R. Bader Chem. Rev. 1991 91 893 928
25. P. Popelier, Atoms in Molecules. An introduction, Pearson Educ, London, 2000
26. F. L. Hirshfeld Theor. Chim. Acta 1977 44 129 138
27. P. Bultinck C. Van Alsenoy P. Ayers R. Carbó-Dorca J. Chem. Phys. 2007 126 144111
28. P. Bultinck P. Ayers S. Fias K. Tiels C. Van Alsenoy Chem. Phys. Lett. 2007 444 205 208
29. F. Feixas E. Matito J. Poater M. Solà J. Comput. Chem. 2008 29 1543 1554
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Mennucci, B. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. 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, O. Daniels, A. D. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, Gaussian 09, Revision B.01, 2010
31. R. W. A. Havenith P. W. Fowler S. Fias P. Bultinck Tetrahedron Lett. 2008 49 1421 1424
32. J. Chandrasekhar E. D. Jemmis P. Schleyer Tetrahedron Lett. 1979 39 3709
33. P. Schleyer H. Jiao M. Glukhovtsev J. Chandrasekhar E. Kraka J. Am. Chem. Soc. 1994 116 10129 10134
34. T. Fukunaga H. E. Simmons J. J. Wendolosky M. D. Gordon J. Am. Chem. Soc. 1983 105 2729 2734
35. M. Mandado M. Gonzàlez-Moa R. Mosquera ChemPhysChem 2007 8 696 702
36. F. De Proft P. W. Ayers S. Fias P. Geerlings J. Chem. Phys. 2006 125 214101
37. P. Geerlings P. W. Ayers A. Toro-Labbè P. K. Chattaraj F. De Proft Acc. Chem. Res. 2012 45 683 695
38. H. Jiao P. Schleyer J. Phys. Org. Chem. 1998 11 655 662
39. I. Morao F. P. Cossío J. Org. Chem. 1999 64 1868 1874
40. R. W. A. Havenith P. Fowler L. Jenneskens E. Steiner J. Phys. Chem. A 2003 107 1867 1871
41. A. Unsöld Z. Phys. 1927 43 563
42. J. Angyan J. Mol. Struct. 2000 501 379 388
43. J. G. Angyan Curr. Org. Chem. 2011 15 3609 3618
44. A. D. Buckingham, in Intermolecular Interactions: From Diatomics to Biopolymers, ed., B. Pullman, John Wiley & Sons Inc., New York, 1978, ch. 1, Basic theory of intermolecular forces: applications to small molecules, pp. 1-67
45. A. Krishtal K. Vanommeslaeghe A. Olasz T. Veszprèmi C. Van Alsenoy P. Geerlings J. Chem. Phys. 2009 130 174101
46. H. T. Davis and K. T. Thomson, Linear algebra and linear operators in engineering with applications in Mathematica, Academic Press, 2000, p. 344, Equation 8.9.11