A halogen-bonding correction for the semiempirical PM6 method

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119165" target="_blank" >RIV/61989592:15310/11:33119165 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00360709
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2011.03.009" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2011.03.009</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2011.03.009" target="_blank" >10.1016/j.cplett.2011.03.009</a>

Result language
angličtina
Original language name
A halogen-bonding correction for the semiempirical PM6 method
Original language description
We analyse the failure of the semiempirical QM method PM6 to describe halogen bonds and suggest an empirical correction that remedies this problem. Owing to underestimated repulsion in the PM6 method, the halogen-bond interaction energies are dramatically exaggerated and the equilibrium distances are very short. This is addressed by a correction parametrised for all halogens capable of halogen bonding (Cl, Br, and I). The correction is applied on top of the dispersion correction, forming the PM6-D2X method. A comparison with ab initio calculations shows that the method is able to predict the interaction energy of halogen bonds with an error of 10%.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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