Cargando…

Evaluation of Electron Density Shifts in Noncovalent Interactions

[Image: see text] In the present paper, we report the quantitative evaluation of the electron density shift (EDS) maps within different complexes. Values associated with the total EDS maps exhibited good correlation with different quantities such as interaction energies, E(int), intermolecular dista...

Descripción completa

Detalles Bibliográficos
Autores principales:	Iribarren, Iñigo, Sánchez-Sanz, Goar, Alkorta, Ibon, Elguero, José, Trujillo, Cristina
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279648/ https://www.ncbi.nlm.nih.gov/pubmed/34061527 http://dx.doi.org/10.1021/acs.jpca.1c00830

Ejemplares similares

Reactivity of Coinage Metal Hydrides for the Production of H(2) Molecules
por: Iribarren, Iñigo, et al.
Publicado: (2021)

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

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

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

Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds
por: Iribarren, Iñigo, et al.
Publicado: (2020)

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

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)

A Holistic View of the Interactions between Electron-Deficient Systems: Clustering of Beryllium and Magnesium Hydrides and Halides
por: Mó, Otilia, 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)

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)

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

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)

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

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)

Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
por: Alkorta, Ibon, et al.
Publicado: (2020)

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

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)

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)

(19)F-NMR Diastereotopic Signals in Two N-CHF(2) Derivatives of (4S,7R)-7,8,8-Trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole †
por: García-Pérez, Diana, et al.
Publicado: (2017)

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

Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides
por: Mó, Otilia, et al.
Publicado: (2023)

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

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
por: de Silva, Piotr, et al.
Publicado: (2014)

An experimental and theoretical NMR study of NH-benzimidazoles in solution and in the solid state: proton transfer and tautomerism
por: Nieto, Carla I, et al.
Publicado: (2014)

Noncovalent Interactions in the Catechol Dimer
por: Barone, Vincenzo, et al.
Publicado: (2017)

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)

Noncovalent interactions that tune the reactivities of the flavins in bifurcating electron transferring flavoprotein
por: González-Viegas, María, et al.
Publicado: (2023)

The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals
por: Thomas, Sajesh P., et al.
Publicado: (2022)

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

Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
por: Iribarren, Iñigo, et al.
Publicado: (2022)

Intermolecular noncovalent interactions with carbon in solution
por: Dutta, Juhi, et al.
Publicado: (2022)

Study of the Addition Mechanism of 1H-Indazole and Its 4-, 5-, 6-, and 7-Nitro Derivatives to Formaldehyde in Aqueous Hydrochloric Acid Solutions
por: Alkorta, Ibon, et al.
Publicado: (2022)

An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1H-Pyrazole with Chloroform and Characterization of the Four Isomers
por: Silva, Vera L. M., et al.
Publicado: (2019)

Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular Electronic Properties of Conjugated Polymers
por: Liu, Bin, et al.
Publicado: (2021)

Noncovalent Interaction of Tilmicosin with Bovine Serum Albumin
por: Lemli, Beáta, et al.
Publicado: (2018)

Biomaterials based on noncovalent interactions of small molecules
por: Guo, Jiaqi, et al.
Publicado: (2020)

Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins
por: Sasano, Yoshifumi, et al.
Publicado: (2021)

Dismantlement of ammonia upon interaction with Be ( n ) ( n ≤ 10) clusters
por: Yáñez, Manuel, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_ckmfrn0dsh2v2enar1bpn4t2bb