The Perlin effect in 2-halocyclohexanones and 2-halocyclohexanethiones

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F19%3A50015646" target="_blank" >RIV/62690094:18450/19:50015646 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2210271X19300507" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2210271X19300507</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2019.02.011" target="_blank" >10.1016/j.comptc.2019.02.011</a>

Result language
angličtina
Original language name
The Perlin effect in 2-halocyclohexanones and 2-halocyclohexanethiones
Original language description
The Perlin effect is an NMR phenomenon observed in six-membered rings and it is referred to as (1)J(C-Hax) < (1)J(C-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 C2-H2 coupling constants, i.e. on the Perlin effect. An important hyperconjugative interaction (pi(C)=Y -> sigma*(C.H), Y = O and S) operating in the studied systems seems to play a significant role for the observed (1)J(C-Hax) < (1)J(C-Heq )behavior. In addition, the Lewis contribution (J(Lewis)) dominates the Fermi Contact term (J(FC)), which plays the major role for the overall one-bond C-H coupling constant. Compared to the gas phase, this behavior was found to be insensitive to implicit solvents (DMSO and water).
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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