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

Kód výsledku v IS VaVaI

RIV/61388963:_____/19:00505423 - isvavai.cz

Výsledek na webu

https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.25816

DOI - Digital Object Identifier

10.1002/jcc.25816

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

GJ16-11321Y: Rychlý kvantově-mechanický model pro popis nekovalentních interakcí ce velkých molekulárních systémech

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

—

Svazek periodika

40

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

1633-1642

Kód UT WoS článku

000467420700003

EID výsledku v databázi Scopus

2-s2.0-85063888208