interações de orbitais e seus efeitos nos acoplamentos jch em 1,3,5 ...
interações de orbitais e seus efeitos nos acoplamentos jch em 1,3,5 ...
interações de orbitais e seus efeitos nos acoplamentos jch em 1,3,5 ...
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Interações <strong>de</strong> Orbitais e <strong>seus</strong> Efeitos nas Constantes <strong>de</strong> Acoplamento 2 JHH e 1 JCH<br />
18. Karplus, M.J. Ch<strong>em</strong>. Phys., 30, 1, 11 (1958).<br />
19. Kaupp, M.; Bühl, M.; Malkin, V.G.; Calculation of NMR and EPR Parameters,<br />
Theory and Applications, first edition, Wiley-VCH Verlag GmbH & Co. KGaA<br />
(2004).<br />
20. Helgaker, T.; Watson, M.; Handy, N.C., J. Ch<strong>em</strong>. Phys, 113, 21, 9402 (2000).<br />
21. a) Juaristi E.; Cuevas, G.; Vela, A., J. Am. Ch<strong>em</strong>. Soc., 116, 13, 5769 (1994). b)<br />
Cuevas, G.; Juaristi, E.; Vela, A., J. Ch<strong>em</strong>. Phys. A, 103, 932 (1999).<br />
22. Khon, W.: Sham, L.J., Phys. Rev., 140, 4A, 1133 (1965).<br />
23. Kirb, A.J, Stereoeletronic effects, Oxford, Bath (2000).<br />
24. Krivdin, L.B.; Sauer, S.P.A.; Peralta, J.E.; Contreras, R.H., Magn. Reson. Ch<strong>em</strong>.,<br />
40, 187 (2002).<br />
25. Kryachki, E.S.; Lu<strong>de</strong>ña, E.V., Energy Density Functional Theory of Many-Electron<br />
Syst<strong>em</strong>s, Kluwer Aca<strong>de</strong>mic Publishers (1990).<br />
26. Lee, C.: Yang, W.; Parr, R.G., Phys. Rev., 37, 2B, 785 (1988).<br />
27. Mohamed, T.A., J.Mol.Struct. (Theoch<strong>em</strong>), 713, 179 (2005)<br />
28. Møller, C.; Plesset, M.S., Phys. Rev., 46, 618 (1934).<br />
29. Morgon, N.; Custodio, R.; Química Nova, 18,1 (1995).<br />
30. Morris, D.G., Stereoch<strong>em</strong>istry, The Royal Society of Ch<strong>em</strong>istry, Bristol (2001)<br />
31. Okubo, T.; Takamatsu, K., 2,4,6-tris(epithiopropylthiometyl)-1,3,5-trithiane<br />
compound are uses for optical products such as plastic lenses. Patent Number<br />
EP131655-A1 (2003)<br />
32. Per<strong>de</strong>w, J.P.: Wang, Y., Phys. Rev., 45, 23B, 13244 (1992).<br />
33. Provasi, P.F.; Aucar, G.A.; Sauer, S.P.A.; J. Ch<strong>em</strong>. Phys., 115, 1981 (2001)<br />
34. Ramsey, N.F., Phys. Rev., 91, 2, 303 (1953).<br />
35. Reed, A.E.; Curtiss, L.A.; Weinhold, F., Ch<strong>em</strong>. Rev., 88, 899 (1998), b) Weinhold,<br />
F.; in Encyclopedia of Computational Ch<strong>em</strong>istry, Ed. Wiley, New York, Vol.3,<br />
p1792 (1998).<br />
36. Stephens, P.J.; Devlin, F.J.; Chabalowski, C.F.; Frisch, M.J., J. Phys. Ch<strong>em</strong>., 98,<br />
11623 (1994).<br />
37. Sychrovský, V.; Gräfestein, J.; Cr<strong>em</strong>er, D., J. Ch<strong>em</strong>. Phys, 113, 9, 3530 (2000).<br />
38. Tormena, C.F.; Dias, L.C.; Rittner, R., J. Ch<strong>em</strong>. Phys. A, 109, 6077 (2005).<br />
39. Tormena, C.F.; Rittner, R.; Contreras, R.H.; Peralta, J.E., J. Ch<strong>em</strong>. Phys. A, 108,<br />
7762 (2004).<br />
40. Weinhold, F; Landis, C., Valency and Bonding – A Natural Bond Orbital Donor-<br />
Acceptor Perspective, Cambridge University Press, First Edition (2005).<br />
41. Xu, X.; Goddard III, W.A., J. Ch<strong>em</strong>. Phys., 121, 9, 4068 (2004).<br />
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