Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00505423" target="_blank" >RIV/61388963:_____/19:00505423 - isvavai.cz</a>
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25816" target="_blank" >https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25816</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.25816" target="_blank" >10.1002/jcc.25816</a>

Result language
angličtina
Original language name
Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methods
Original language description
This article analyzes the ability of semiempirical quantum-mechanical methods (PM6 and PM7) and self-consistent charge density-functional tight-binding (SCC-DFTB) method DFTB3 to describe halogen bonds. Calculations of the electrostatic potential on the surface of molecules containing halogens show that the sigma-hole could be described well in modified neglect of diatomic overlap-based methods. The situation is more complex in the case of DFTB3 where a simpler model is used for the electrostatics, but short-ranged effects are covered in the Hamiltonian. All these methods can thus capture the effects that, for example, define the geometry of halogen bonds. The interaction energies are, however, affected by generally underestimated repulsion, which has been addressed earlier by standalone empirical corrections. Another approach to correcting this issue in DFTB3 is presented here-a modification of the energies of d-orbitals on halogens yields better results than the empirical correction in DFTB3-D3X, although it remains difficult to describe halogen and hydrogen bonds simultaneously.
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
<a href="/en/project/GJ16-11321Y" target="_blank" >GJ16-11321Y: Efficient quantum-mechanical model for noncovalent interactions in large molecular systems</a><br>
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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