Molecular precursors of mesostructured silica materials in the atrane route: A DFT/GIAO/NBO theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 822, Issue 1-3, 2007, Pages 89-102

  Fernandez, Lorenzo ^a   Viruela Martin, Pedro ^a   Latorre, Julio ^a   Guillem, Carmen ^a   Beltrán, Aurelio ^a   Amorós, Pedro ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

Author keywords

DFT GIAO; DFT NBO; Hyperconjugation; Nanoporous materials; NMR chemical shifts

Indexed keywords

EID: 34848888719     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.07.022     Document Type: Article

References (67)

1. Kresge C.T., Leonowicz M.E., Roth W.J., Vartuli J.C., and Beck J.S. Nature 359 (1992) 710
2. Cabrera S., El Haskouri J., Guillem C., Latorre J., Beltran-Porter A., Beltran-Porter D., Marcos M.D., and Amoros P. Solid State Sci. 2 (2000) 405
3. Frye C.L., Vincent G.A., and Finzel W.A. J. Am. Chem. Soc. 93 (1971) 6805
4. Verkade J.G. Accounts Chem. Res. 26 (1993) 483
5. Csonka G.I., and Hencsei P. J. Mol. Struct. 362 (1996) 199
6. Gordon M.S., Carroll M.T., Jensen J.H., Davis L.P., Burggraf L.W., and Guidry R.M. Organometallics 10 (1991) 2657
7. Schmidt M.W., Windus T.L., and Gordon M.S. J. Am. Chem. Soc. 117 (1995) 7480
8. Pinkas J., and Verkade J.G. Inorg. Chem. 32 (1993) 2711
9. S. Cabrera Medina, Ph.D.Thesis: Química en medios organizados para la obtención de nuevas alúminas, aluminosilicatos y ALPOs mesoporosos con tamaño de poro modulable, Universitat de València (Valencia), 1999.
10. El Haskouri J., de Zarate D.O., Guillem C., Latorre J., Caldes M., Beltran A., Beltran D., Descalzo A.B., Rodriguez-Lopez G., Martinez-Manez R., Marcos M.D., and Amoros P. Chem. Commun. (2002) 330
11. Verkade J.G. Coord. Chem. Rev. 137 (1994) 233
12. Anglada J.M., Bo C., Bofill J.M., Crehuet R., and Poblet J.M. Organometallics 18 (1999) 5584
13. Belyaeva V.V., Frolov Y.L., and Voronkov M.G. Arkivoc (2005) 67
14. Belyaeva V.V., Frolov Y.L., and Voronkov M.G. J. Struct. Chem. 46 (2005) 1072
15. Chernyshev E.A., Knyazev S.P., Kirin V.N., Vasilev I.M., and Alekseev N.V. Russ. J. Gen. Chem. 74 (2004) 58
16. Chung G.S., Kwon O., and Kwon Y.H. Inorg. Chem. 38 (1999) 197
17. Csonka G.I., and Hencsei P. J. Comput. Chem. 17 (1996) 767
18. Dillen J. J. Phys. Chem. A. 108 (2004) 4971
19. Lee H.S., Bae C., Do Y., and Lee Y.S. Bull. Korean Chem. Soc. 23 (2002) 215
20. Shishkov I.F., Khristenko L.V., Rudakov F.M., Golubinskii A.B., Vilkov L.V., Karlov S.S., Zaitseva G.S., and Samdal S. Struct. Chem. 15 (2004) 11
21. Trofimov A.B., Zakrzewski V.G., Dolgounitcheva O., Ortiz J.V., Sidorkin V.F., Belogolova E.F., Belogolov M., and Pestunovich V.A. J. Am. Chem. Soc. 127 (2005) 986
22. Zabalov M.V., Karlov S.S., Zaitseva G.S., and Lemenovskii D.A. Russ. Chem. Bull. 55 (2006) 464
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, 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, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02, Gaussian Inc., Wallingford, CT, 2004.
24. Becke A.D. J. Chem. Phys. 98 (1993) 5648
25. Lee C.T., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785
26. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
27. Wong M.W., Wiberg K.B., and Frisch M.J. J. Am. Chem. Soc. 114 (1992) 1645
28. Wong M.W., Wiberg K.B., and Frisch M.J. J. Am. Chem. Soc. 114 (1992) 523
29. Wong M.W., Wiberg K.B., and Frisch M. J. Chem. Phys. 95 (1991) 8991
30. Wong M.W., Frisch M.J., and Wiberg K.B. J. Am. Chem. Soc. 113 (1991) 4776
31. Kirkwood J. J. Chem. Phys. 2 (1934) 351
32. Onsager L. J. Am. Chem. Soc. 58 (1936) 1486
33. Li Y.G., and Mather A.E. Ind. Eng. Chem. Res. 35 (1996) 4804
34. Ditchfield R. Mol. Phys. 27 (1974) 789
35. Dodds J.L., McWeeny R., and Sadlej A.J. Mol. Phys. 41 (1980) 1419
36. London F. J. Phys. Rad. 8 (1937) 397
37. McWeeny R. Phys. Rev. A 126 (1962) 1028
38. Wolinski K., Hinton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
39. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
40. Reed A.E., and Weinhold F. J. Chem. Phys. 83 (1985) 1736
41. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
42. Reed A.E., and Weinhold F. J. Chem. Phys. 78 (1983) 4066
43. Foster J.P., and Weinhold F. J. Am. Chem. Soc. 102 (1980) 7211
44. Cheeseman J.R., Trucks G.W., Keith T.A., and Frisch M.J. J. Chem. Phys. 104 (1996) 5497
45. Liebman J., and Greenberg A. Modern Models of Bonding and Delocalization (1988), Wiley
46. Kim D.H., Eun H.M., and Choi H.S. Bull. Korean Chem. Soc. 21 (2000) 148
47. Kim D.H., and Lee M.J. Bull. Korean Chem. Soc. 18 (1997) 981
48. Kim D.H., Lee M.J., and Oh S.W. Bull. Korean Chem. Soc. 19 (1998) 847
49. Parkányi L., Hencsei P., and Nyulaszi L. J. Mol. Struct. 377 (1996) 27
50. Mootz D., Brodalla D., and Wiebcke M. Acta Cryst. C 45 (1989) 754
51. Borowski P., Janowski T., and Wolinski K. Mol. Phys. 98 (2000) 1331
52. Karlov S.S., Tyurin D.A., Zabalov M.V., Churakov A.V., and Zaitseva G.S. Theochem.-J. Mol. Struct. 724 (2005) 31
53. Yoshikawa A., Gordon M.S., Sidorkin V.F., and Pestunovich V.A. Organometallics 20 (2001) 927
54. Pestunovich V.A., Shterenberg B.Z., Lippmaa E.T., Myagi M.Y., Alla M.A., Tandura S.N., Baryshok V.P., Petukhov L.P., and Voronkov M.G. Doklady Phys. Chem. (English Trans.) 258 (1981) 587
55. Iwamiya J.H., and Maciel G.E. J. Am. Chem. Soc. 115 (1993) 6835
56. Helgaker T., Jaszunski M., and Ruud K. Chem. Rev. 99 (1999) 293
57. Gauss J. J. Chem. Phys. 99 (1993) 3629
58. Bohmann J.A., Weinhold F., and Farrar T.C. J. Chem. Phys. 107 (1997) 1173
59. Carneiro J.W.D., Dias J.F., Tostes J.G.R., Seidl P.R., and Taft C.A. Int. J. Quantum Chem. 95 (2003) 322
60. Dias J.F., Seidl P.R., Carneiro J.W.D., and Tostes J.G.R. Theochem.-J. Mol. Struct. 677 (2004) 51
61. Seidl P.R., Carneiro J.W.D., Tostes J.G.R., Dias J.F., Pinto P.S.S., Costa V.E.U., and Taft C.A. Theochem.-J. Mol. Struct. 579 (2002) 101
62. Seidl P.R., Carneiro J.W.D., Tostes J.G.R., Koch A., and Kleinpeter E. J. Phys. Chem. A 109 (2005) 802
63. Seidl P.R., Tostes J.G.R., Carneiro J.W.D., Costa V.E.U., Silva C., Pinto P.S.S., Lie S.K., and Taft C.A. Theochem.-J. Mol. Struct. 488 (1999) 151
64. Seidl P.R., Tostes J.G.R., Carneiro J.W.D., Taft C.A., and Dias J.F. Theochem.-J. Mol. Struct. 539 (2001) 163
65. Tormena C.F., Dias L.C., and Rittner R. J. Phys. Chem. A. 109 (2005) 6077
66. Tostes J.G.R., Dias J.F., Seidl P.R., Carneiro J.W.D., and Taft C. Theochem.-J. Mol. Struct. 580 (2002) 75
67. de Carvalho E.M., Figueroa Villar J.D., Greco S.J., Pinheiro S., and Carneiro J.W.d.M. J. Mol. Struct. 827 (2007) 121