Conjugation and Hyperconjugation Effects: Comparative Studies Through Localized Molecular Orbitals Energy Decomposition Analysis (LMO-EDA) and Natural Bond Orbitals (NBO)
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2. R. S. Mulliken, C. A. Rieke, W. G. Brown, J. Am. Chem. Soc., 63, 41, (1941).
3. IUPAC, The Gold Book, 2nd ed., (2006).
4. I. V. Alabugin, K. M. Gilmore, P. W. Peterson, WIREs Comput. Mol. Sci., 1, 109, (2011).
5. J. T. Edward, Chem. Ind. - London, 1102, (1955).
6. I. Tvaroska & T. Bleha, Adv. Carbohyd. Chem. Bi., 47, 45, (1989).
7. B. Milián-Medina & J. Gierschner, WIREs Comput. Mol. Sci., 2, 513, (2012).
8. H Hopf, Wiley-VCH, (2000); R. P. Orenha, R. Vessecchi, S. E. Galembeck, Struct. Chem., 26, 365, (2015).
9. M. Flister & Q. K. Timerghazin, J. Phys. Chem. A, 118, 9914, (2014).
10. P. Su & H. Li, J. Chem. Phys., 131, 014102, (2009).
11. K. Kitaura &, K. Morokuma, Int. J. Quantum Chem., 10, 325, (1976).
12. K. Morokuma, J. Chem. Phys., 55, 1236, (1971).
13. I. C. Hayes & A. J. Stone, Mol. Phys., 53, 83, (1984).
14. C. Edmiston & K. Ruedenberg, Rev. Mod. Phys., 35, 457, (1963).
15. J. P. Foster & F. Weinhold, J. Am. Chem. Soc., 102, 7211, (1980)
16. A. E. Reed, R. B. Weinstock, F. Weinhold, J. Chem. Phys., 83, 735, (1985).
17. P. Löwdin, Phys. Rev., 97, 1474, (1955).
18. F. Weinhold & J. Carpenter, J. Mol. Struct. THEOCHEM, 165, 189, (1988).
19. M.W. Schmidt, et al., J. Comput. Chem., 14, 1347, (1993).
20. M. J. Frisch, et al., Gaussian, Inc., Wallingford CT, (2009).
21. F. Neese, WIREs Comput. Mol. Sci., 2, 73, (2012).
Publicado
2015-07-01
Como Citar
Ferreira, V. A. V., Nascimento, V. G. do, & Amorim, M. B. de. (2015). Conjugation and Hyperconjugation Effects: Comparative Studies Through Localized Molecular Orbitals Energy Decomposition Analysis (LMO-EDA) and Natural Bond Orbitals (NBO). Revista Processos Químicos, 9(18), 234-239. https://doi.org/10.19142/rpq.v9i18.308
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