Cargando…

Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes

A theoretical study of the hydrogen bond (HB) and halogen bond (XB) complexes between 1-halo-closo-carboranes and hydrogen cyanide (NCH) as HB and XB probe has been carried out at the MP2 computational level. The energy results show that the HB complexes are more stable than the XBs for the same sys...

Descripción completa

Detalles Bibliográficos
Autores principales:	Alkorta, Ibon, Elguero, Jose, Oliva-Enrich, Josep M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7254210/ https://www.ncbi.nlm.nih.gov/pubmed/32392865 http://dx.doi.org/10.3390/ma13092163

Ejemplares similares

Halogen Bonding Involving CO and CS with Carbon as the Electron Donor
por: Del Bene, Janet E., et al.
Publicado: (2017)

Complexes Between Adamantane Analogues B(4)X(6) -X = {CH(2), NH, O ; SiH(2), PH, S} - and Dihydrogen, B(4)X(6):nH(2) (n = 1–4)
por: Oliva-Enrich, Josep M., et al.
Publicado: (2020)

Hybrid Boron-Carbon Chemistry
por: Oliva-Enrich, Josep M., et al.
Publicado: (2020)

Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes
por: Alkorta, Ibon, et al.
Publicado: (2019)

The Importance of Strain (Preorganization) in Beryllium Bonds
por: Alkorta, Ibon, et al.
Publicado: (2020)

Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups
por: Ferrer, Maxime, et al.
Publicado: (2021)

Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO(2)
por: Ferrer, Maxime, et al.
Publicado: (2022)

Reactivity of a model of B(3)P(3)-doped nanographene with up to three CO(2) molecules
por: Ferrer, Maxime, et al.
Publicado: (2023)

Complexes of CO(2) with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions
por: Del Bene, Janet E., et al.
Publicado: (2018)

Cooperative Effects in Weak Interactions: Enhancement of Tetrel Bonds by Intramolecular Hydrogen Bonds
por: Trujillo, Cristina, et al.
Publicado: (2019)

Theoretical Study of Intramolecular Interactions in Peri-Substituted Naphthalenes: Chalcogen and Hydrogen Bonds
por: Sánchez–Sanz, Goar, et al.
Publicado: (2017)

Perturbing the O–H(…)O Hydrogen Bond in 1-oxo-3-hydroxy-2-propene
por: Alkorta, Ibon, et al.
Publicado: (2021)

Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds
por: Alkorta, Ibon, et al.
Publicado: (2017)

Synthesis and X-ray characterization of 15- and 16-vertex closo-carboranes
por: Zheng, Fangrui, et al.
Publicado: (2020)

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

Hydrogen-Bond Dissociation Energies from the Properties of Isolated Monomers
por: Alkorta, Ibon, et al.
Publicado: (2023)

A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)(n) for n = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC)
por: Elguero, José, et al.
Publicado: (2020)

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation
por: Alkorta, Ibon, et al.
Publicado: (2020)

Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives
por: I-Ting, Tsai, et al.
Publicado: (2021)

Face‐Fusion of Icosahedral Boron Hydride Increases Affinity to γ‐Cyclodextrin: closo,closo‐[B(21)H(18)](−) as an Anion with Very Low Free Energy of Dehydration
por: Assaf, Khaleel I., 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)

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)

Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles
por: Montero-Campillo, M. Merced, et al.
Publicado: (2017)

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

Interplay between Beryllium Bonds and Anion-π Interactions in BeR(2):C(6)X(6):Y(−) Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)
por: Marín-Luna, Marta, et al.
Publicado: (2015)

How the Position of Substitution Affects Intermolecular Bonding in Halogen Derivatives of Carboranes: Crystal Structures of 1,2,3- and 8,9,12-Triiodo- and 8,9,12-Tribromo ortho-Carboranes
por: Suponitsky, Kyrill Yu., et al.
Publicado: (2023)

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

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

Unusual Complexes of P(CH)(3) with FH, ClH, and ClF
por: Del Bene, Janet E., et al.
Publicado: (2020)

N(…)C and S(…)S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN
por: Del Bene, Janet E., et al.
Publicado: (2019)

Closo- or Nido-Carborane Diphosphane as Responsible for Strong Thermochromism or Time Activated Delayed Fluorescence (TADF) in [Cu(N^N)(P^P)](0/+)
por: Alconchel, Adrián, et al.
Publicado: (2021)

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

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)

Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study
por: Alkorta, Ibon, et al.
Publicado: (2020)

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
por: Wolters, Lando P, et al.
Publicado: (2012)

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

DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability
por: McKee, Michael L., et al.
Publicado: (2023)

Halogen and Hydrogen Bonding Interplay in the Crystal Packing of Halometallocenes
por: Shimizu, Karina, et al.
Publicado: (2018)

Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding
por: Sarr, Serigne, et al.
Publicado: (2021)

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

Cannot write session to /tmp/vufind_sessions/sess_k3idp2aqbd148bbic4hh7rk5u2