Cargando…

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(−) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(−) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. On...

Descripción completa

Detalles Bibliográficos
Autores principales:	Wolters, Lando P, Bickelhaupt, F Matthias
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	WILEY-VCH Verlag 2012
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3922460/ https://www.ncbi.nlm.nih.gov/pubmed/24551497 http://dx.doi.org/10.1002/open.201100015

Ejemplares similares

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

Nature of Alkali‐ and Coinage‐Metal Bonds versus Hydrogen Bonds
por: Larrañaga, Olatz, et al.
Publicado: (2021)

Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds
por: Vermeeren, Pascal, et al.
Publicado: (2021)

Nature of the Ru−NO Coordination Bond: Kohn–Sham Molecular Orbital and Energy Decomposition Analysis
por: Orenha, Renato P., et al.
Publicado: (2017)

Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design
por: Margiotta, Enrico, et al.
Publicado: (2020)

Halogen- and Hydrogen-Bonded Salts and Co-crystals Formed from 4-Halo-2,3,5,6-tetrafluorophenol and Cyclic Secondary and Tertiary Amines: Orthogonal and Non-orthogonal Halogen and Hydrogen Bonding, and Synthetic Analogues of Halogen-Bonded Biological Systems
por: Takemura, Akihiro, et al.
Publicado: (2014)

Understanding E2 versus S(N)2 Competition under Acidic and Basic Conditions
por: Wolters, Lando P, et al.
Publicado: (2014)

Non‐Heme‐Iron‐Mediated Selective Halogenation of Unactivated Carbon−Hydrogen Bonds
por: Bleher, Katharina, et al.
Publicado: (2021)

The activation strain model and molecular orbital theory
por: Wolters, Lando P, et al.
Publicado: (2015)

Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement
por: Vermeeren, Pascal, et al.
Publicado: (2021)

Preorganization: A Powerful Tool in Intermolecular Halogen Bonding in Solution
por: Voelkel, Martin H. H., et al.
Publicado: (2020)

The interplay between hydrogen and halogen bonding: substituent effects and their role in the hydrogen bond enhanced halogen bond
por: Sun, Jiyu, et al.
Publicado: (2023)

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism
por: Boughlala, Zakaria, et al.
Publicado: (2016)

Nature of the Hydrogen Bond Enhanced Halogen Bond
por: Portela, Susana, et al.
Publicado: (2021)

Nonlinear d(10)-ML(2) Transition-Metal Complexes
por: Wolters, Lando P, et al.
Publicado: (2013)

Solvent Effects in Halogen and Hydrogen Bonding Mediated Electrochemical Anion Sensing in Aqueous Solution and at Interfaces
por: Patrick, Sophie C., et al.
Publicado: (2021)

Highly Active Halogen Bonding and Chalcogen Bonding Chloride Transporters with Non‐Protonophoric Activity
por: Bickerton, Laura E., et al.
Publicado: (2021)

Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes
por: Hill, J Grant, et al.
Publicado: (2013)

A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems
por: Aakeröy, Christer B., et al.
Publicado: (2015)

Hydrogen bonding vs. halogen bonding: the solvent decides
por: Robertson, Craig. C., et al.
Publicado: (2017)

Pushing the Limits of Characterising a Weak Halogen Bond in Solution
por: Peintner, Stefan, et al.
Publicado: (2021)

The Influence of Secondary Interactions on the [N−I−N](+) Halogen Bond
por: Lindblad, Sofia, et al.
Publicado: (2021)

The pnictogen bond: a quantitative molecular orbital picture
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

The subtle balance of weak supramolecular interactions: The hierarchy of halogen and hydrogen bonds in haloanilinium and halopyridinium salts
por: Raatikainen, Kari, et al.
Publicado: (2010)

Benchmarking of Halogen Bond Strength in Solution with Nickel Fluorides: Bromine versus Iodine and Perfluoroaryl versus Perfluoroalkyl Donors
por: Pike, Sarah J., et al.
Publicado: (2019)

Pushing the limits of the hydrogen bond enhanced halogen bond—the case of the C–H hydrogen bond
por: Decato, Daniel A., et al.
Publicado: (2022)

Is There a Single Ideal Parameter for Halogen‐Bonding‐Based Lewis Acidity?
por: Engelage, Elric, et al.
Publicado: (2020)

Comparison of Bifurcated Halogen with Hydrogen Bonds
por: Scheiner, Steve
Publicado: (2021)

Conservation of the Hydrogen-Bonded Pyridone Homosynthon in Halogen-Bonded Cocrystals
por: Bedeković, Nikola, et al.
Publicado: (2022)

Activation of a Metal‐Halogen Bond by Halogen Bonding
por: Wolf, Julian, et al.
Publicado: (2020)

The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling
por: Cunha, Ana V., et al.
Publicado: (2023)

Orthogonal halogen and hydrogen bonds involving a peptide bond model
por: Vasylyeva, Vera, et al.
Publicado: (2014)

The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds
por: Brinck, Tore, et al.
Publicado: (2022)

Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements
por: Cadoni, Enzo, et al.
Publicado: (2015)

Iodide Recognition and Sensing in Water by a Halogen‐Bonding Ruthenium(II)‐Based Rotaxane
por: Langton, Matthew J., et al.
Publicado: (2015)

A Comparative Study on the Thermodynamics of Halogen Bonding of Group 10 Pincer Fluoride Complexes
por: Joksch, Markus, et al.
Publicado: (2020)

Increasing Enzyme Stability and Activity through Hydrogen Bond-Enhanced Halogen Bonds
por: Carlsson, Anna-Carin C., et al.
Publicado: (2018)

Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects
por: Hamlin, Trevor A., et al.
Publicado: (2018)

Crystal Engineering with Multipoint Halogen Bonding: Double Two‐Point Donors and Acceptors at Work
por: Bulfield, David, et al.
Publicado: (2020)

Halogen‐Bonding Strapped Porphyrin BODIPY Rotaxanes for Dual Optical and Electrochemical Anion Sensing
por: Cheong Tse, Yuen, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_jlfca6gu8vv7ng4pkhm5r6803m