Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM

Shuman Li; Tianlv Xu; Tanja van Mourik; Herbert Früchtl; Steven R. Kirk; Samantha Jenkins

doi:10.3390/molecules24162875

Halogen and hydrogen bonding in halogenabenzene/NH₃ complexes compared using next-generation QTAIM

Shuman Li, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins

Research output: Contribution to journal › Article › peer-review

Abstract

Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH₃ complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms.

Original language	English
Article number	2875
Number of pages	12
Journal	Molecules
Volume	24
Issue number	16
DOIs	https://doi.org/10.3390/molecules24162875
Publication status	Published - 8 Aug 2019

Keywords

Halogen bonding
Next-generation QTAIM
ZORA
DFT
Double-hybrid density functional theory
Halogenabenzene
Halouracil

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Li_2019_Molecules_Halogen_CC
Copyright © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Final published version, 2.82 MBLicence: CC BY

Cite this

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title = "Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM",

abstract = "Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms.",

keywords = "Halogen bonding, Next-generation QTAIM, ZORA, DFT, Double-hybrid density functional theory, Halogenabenzene, Halouracil",

author = "Shuman Li and Tianlv Xu and {van Mourik}, Tanja and Herbert Fr{\"u}chtl and Kirk, {Steven R.} and Samantha Jenkins",

note = "This research was funded by the National Natural Science Foundation of China grant number: 21673071. The One Hundred Talents Foundation of Hunan Province is also gratefully acknowledged for their support of S.J. and S.R.K. The Royal Society is thanked by S.J., S.R.K, T.X, T.v.M and H.F. for support through an International Exchanges grant.",

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doi = "10.3390/molecules24162875",

language = "English",

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T1 - Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM

AU - Li, Shuman

AU - Xu, Tianlv

AU - van Mourik, Tanja

AU - Früchtl, Herbert

AU - Kirk, Steven R.

AU - Jenkins, Samantha

N1 - This research was funded by the National Natural Science Foundation of China grant number: 21673071. The One Hundred Talents Foundation of Hunan Province is also gratefully acknowledged for their support of S.J. and S.R.K. The Royal Society is thanked by S.J., S.R.K, T.X, T.v.M and H.F. for support through an International Exchanges grant.

PY - 2019/8/8

Y1 - 2019/8/8

N2 - Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms.

AB - Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms.

KW - Halogen bonding

KW - Next-generation QTAIM

KW - ZORA

KW - DFT

KW - Double-hybrid density functional theory

KW - Halogenabenzene

KW - Halouracil

UR - https://www.mdpi.com/1420-3049/24/16/2875

U2 - 10.3390/molecules24162875

DO - 10.3390/molecules24162875

M3 - Article

SN - 1420-3049

VL - 24

JO - Molecules

JF - Molecules

IS - 16

M1 - 2875

ER -

Halogen and hydrogen bonding in halogenabenzene/NH₃ complexes compared using next-generation QTAIM

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data underpinning: Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Compared with Next Generation QTAIM

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Halogen and hydrogen bonding in halogenabenzene/NH3 complexes compared using next-generation QTAIM

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Keywords

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data underpinning: Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Compared with Next Generation QTAIM

Cite this

Halogen and hydrogen bonding in halogenabenzene/NH₃ complexes compared using next-generation QTAIM