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| Campo DC | Valor | Idioma |
|---|---|---|
| dc.creator | Rezende, Fátima M. P. de | - |
| dc.creator | Freitas, Matheus P. | - |
| dc.creator | Ramalho, Teodorico C. | - |
| dc.date.accessioned | 2020-05-12T18:28:37Z | - |
| dc.date.available | 2020-05-12T18:28:37Z | - |
| dc.date.issued | 2019-03-15 | - |
| dc.identifier.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. | pt_BR |
| dc.identifier.uri | https://www.sciencedirect.com/science/article/abs/pii/S2210271X19300507#! | pt_BR |
| dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/40850 | - |
| dc.description.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). | pt_BR |
| dc.language | en_US | pt_BR |
| dc.publisher | Elsevier | pt_BR |
| dc.rights | restrictAccess | pt_BR |
| dc.source | Computational and Theoretical Chemistry | pt_BR |
| dc.subject | Perlin effect | pt_BR |
| dc.subject | One-bond coupling constant | pt_BR |
| dc.subject | Fermi contact | pt_BR |
| dc.subject | Lewis-type interactions | pt_BR |
| dc.subject | Efeito perlin | pt_BR |
| dc.subject | Constante de acoplamento de uma ligação | pt_BR |
| dc.subject | Contato Fermi | pt_BR |
| dc.subject | Interações do tipo Lewis | pt_BR |
| dc.title | The Perlin effect in 2-halocyclohexanones and 2-halocyclohexanethiones | pt_BR |
| dc.type | Artigo | pt_BR |
| Aparece nas coleções: | DQI - Artigos publicados em periódicos | |
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