Please use this identifier to cite or link to this item:
http://repositorio.ufla.br/jspui/handle/1/40850| Title: | The Perlin effect in 2-halocyclohexanones and 2-halocyclohexanethiones |
| Keywords: | Perlin effect One-bond coupling constant Fermi contact Lewis-type interactions Efeito perlin Constante de acoplamento de uma ligação Contato Fermi Interações do tipo Lewis |
| Issue Date: | 15-Mar-2019 |
| Publisher: | Elsevier |
| Citation: | REZENDE, F. M. P. de; FREITAS, M. P.; RAMALHO, T. C. The Perlin effect in 2-halocyclohexanones and 2-halocyclohexanethiones. Computational and Theoretical Chemistry, Amsterdam, v. 1152, p. 28-31, 15 Mar. 2019. |
| Abstract: | The Perlin effect is an NMR phenomenon observed in six-membered rings and it is referred to as 1JC−Hax < 1JC−Heq. In the present work, the influence of halogens (F, Cl and Br) at position 2 in cyclohexanones and cyclohexanethiones is theoretically evaluated on the one-bond C2H2 coupling constants, i.e. on the Perlin effect. An important hyperconjugative interaction (πC=Y → σ*C-H, Y = O and S) operating in the studied systems seems to play a significant role for the observed 1JC−Hax < 1JC−Heq behavior. In addition, the Lewis contribution (JLewis) dominates the Fermi Contact term (JFC), which plays the major role for the overall one-bond CH coupling constant. Compared to the gas phase, this behavior was found to be insensitive to implicit solvents (DMSO and water). |
| URI: | https://www.sciencedirect.com/science/article/abs/pii/S2210271X19300507#! http://repositorio.ufla.br/jspui/handle/1/40850 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.