☆ 4.6 Article

Single-electron spodium bonds: Substituent effects

APPLIED ORGANOMETALLIC CHEMISTRY (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay

Na Liu et al.

Summary: This study used ab initio calculations to investigate the involvement of SpCO(3)/SpSO(4)/SpCl(2) (Sp = Zn(II), Cd(II)) molecules in spodium or tetrel bonding through O or Cl. The results showed a positive cooperativity between spodium and tetrel bonds in triads where both are present simultaneously.

CHEMICAL PHYSICS (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Insight into Spodium-π Bonding Characteristics of the MX2•••π (M = Zn, Cd and Hg; X = Cl, Br and I) Complexes-A Theoretical Study

Meng Gao et al.

Summary: The spodium-pi bonding between MX2 (M = Zn, Cd, and Hg; X = Cl, Br, and I) and C2H2/C2H4 has been studied using ab initio calculations. The bonding is characterized by partially covalent nature with a negative energy density and large interaction energy. The strength of the spodium-pi interaction is influenced by the electronegativity of the substituents and is mainly dominated by electrostatic interaction in most complexes. This bonding further complements the concept of the spodium bond and offers potential for adjusting its strength.

MOLECULES (2022)

Add to Collection

Article Chemistry, Physical

Hydrogen and halogen bonds formed by MCO3 (M = Zn, Cd) and their enhancement by a spodium bond

Qingqing Yang et al.

Summary: The binary complexes of MCO3·HF/XF have been studied using ab initio calculations, and it was found that the carbonyl O atom prefers to engage in a stronger H-bond or X-bond, with the CdCO3 complex showing a stronger interaction. The introduction of a spodium bond further strengthens the H-bond or X-bond.

MOLECULAR PHYSICS (2022)

Add to Collection

Review Chemistry, Multidisciplinary

Noncovalent interactions in proteins and nucleic acids: beyond hydrogen bonding and π-stacking

Subhrakant Jena et al.

Summary: This article discusses the significant relevance of noncovalent interactions (NCIs) in biomolecular structure and function, such as hydrogen bonding, halogen bonding, and the more recently discovered n→π* interactions. These interactions are crucial for understanding the dynamics of biological systems, enzymatic activities, and drug design.

CHEMICAL SOCIETY REVIEWS (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond

Na Liu et al.

Summary: Interactions between carbonate MCO3 (M = Zn, Cd) as both Lewis acid and base with nitrogen-containing bases and SeHX result in the formation of spodium and chalcogen bonds, with the interaction strengths influenced by X in SeHX. A weak hydrogen bond is observed in chalcogen-bonded dyads, with interaction energies typically less than -10 kcal/mol.

MOLECULES (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Assessing the Orbital Contribution in the Spodium Bond by Natural Orbital for Chemical Valence-Charge Displacement Analysis

Gianluca Ciancaleoni et al.

Summary: The concept of spodium bond (SpB) is proposed to describe noncoordinative interactions between group 12 metals and mild Lewis bases. Assessing the real importance of SpB is challenging due to the presence of multiple weak interactions. By using ETS-NOCV-CD analysis, the orbital contribution to the interaction can be dissected, showing that a direct correlation between metal-base distance and orbital contribution for SpB may be lacking.

INORGANIC CHEMISTRY (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative

Ghodrat Mahmoudi et al.

Summary: A new Hg(II) coordination compound with a unique pentacoordinated structure was synthesized, forming a 1D polymeric chain and a 2D layer with a binodal 3,4-connected hcb topology. The crystal packing is mainly characterized by intermolecular contacts, including H?H, H?C, H?N, H?S and C?C interactions.

INORGANICA CHIMICA ACTA (2021)

Add to Collection

Article Biochemistry & Molecular Biology

The Structures of ZnCl2-Ethanol Mixtures, a Spectroscopic and Quantum Chemical Calculation Study

Payam Kalhor et al.

Summary: The study investigates the structural properties and spectral behavior of ZnCl2-ethanol mixtures in a wide composition range, revealing that increasing ethanol content leads to changes in the coordination bonds of ZnCl2 and the ionic character of the Zn-Cl bond. Additionally, unique hydroxyl arrangements were found in some complexes that resulted in significant red-shifts in wavenumbers.

MOLECULES (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes

Miroslaw Jablonski

Summary: Theoretical studies were conducted on the properties of different types of C center dot center dot center dot M bonds, revealing similarities between the zinc bond and beryllium bond with significant covalent contributions. However, the zinc bond was found to be stronger when considering the delocalization index.

MOLECULES (2021)

Add to Collection

Article Chemistry, Physical

Group 12 Carbonates and their Binary Complexes with Nitrogen Bases and FH2Z Molecules (Z=P, As, Sb): Synergism in Forming Ternary Complexes

Na Liu et al.

Summary: In this study, it was found that MCO3 (M=Zn, Cd, Hg) can form a spodium bond with nitrogen-containing bases and a pnicogen bond with FH(2)Z (Z=P, As, Sb). The interaction energy of the spodium bond ranges from -31 kcal/mol to -56 kcal/mol. NHCH2 and NH3 have equal electrostatic potential on the N atom, but the interaction energy differs due to the presence of spodium and hydrogen bonds in the complex with NHCH2 as the electron donor. Additionally, the spodium bond is weakest in the HCN complex.

CHEMPHYSCHEM (2021)

Add to Collection

Article Chemistry, Medicinal

Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function

Himansu S. Biswal et al.

Summary: Understanding the importance of metal ions in chemical biology is crucial. This study reveals the existence of spodium bonds in tetrahedral Zn-binding sites and suggests their potential role in protein structure and enzyme inhibition through crystallographic and computational analysis.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Coordination versus spodium bonds in dinuclear Zn(ii) and Cd(ii) complexes with a dithiophosphate ligand

Pretam Kumar et al.

Summary: The article highlights the important role of Spodium bonding (SpB) in Zn(ii) and Cd(ii) complexes, and presents the synthesis and characterization of two new d(10)-metal dithiophosphate complexes. X-ray crystallography analyses reveal that both complexes are dinuclear with a complex molecular structure.

NEW JOURNAL OF CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

Theoretical study of spodium bonding in the active site of three Zn-proteins and several model systems

Rosa Llull et al.

Summary: This manuscript discusses the presence and relevance of spodium bonding (SpB) in biological systems through three examples retrieved from the PDB. SpB is defined as a noncovalent interaction between group 12 elements and electron donors, differentiating it from classical coordination bonds. The study also explores the strength of SpB and its competition with hydrogen bonding in Zn-dependent metalloenzymes.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Differentiating intramolecular spodium bonds from coordination bonds in two polynuclear zinc(ii) Schiff base complexes

Tanmoy Basak et al.

Summary: Two new zinc(ii) complexes with different chemical structures have been synthesized, where the variation in the aromatic ring of the Schiff base ligand influences the final solid state structure, and the methoxy and ethoxy groups exhibit different interactions with Zn(ii) through oxygen-zinc bonds. The analysis was conducted using density functional theory (DFT) calculations and a combination of quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) plot index computational tools.

CRYSTENGCOMM (2021)

Add to Collection

Article Chemistry, Physical

Anion•••Anion Attraction in Complexes of MCl3- (M=Zn, Cd, Hg) with CN-

Rafal Wysokinski et al.

CHEMPHYSCHEM (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Spodium Bonds: Noncovalent Interactions Involving Group 12 Elements

Antonio Bauza et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Add to Collection

Article Chemistry, Inorganic & Nuclear

On the importance of π-hole spodium bonding in tricoordinated HgII complexes

Ghodrat Mahmoudi et al.

DALTON TRANSACTIONS (2020)

Add to Collection

Article Chemistry, Physical

Theoretical analysis of the spodium bonds in HgCl2•••L (L = ClR, SR2, and PR3) dimers

Tao Xia et al.

CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Contrasting Behavior of the Z Bonds in X-Z ... Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals

Jyothish Joy et al.

INORGANIC CHEMISTRY (2017)

Add to Collection

Article Chemistry, Physical

Mercurophilic interactions: a theoretical study on the importance of ligands

Jorge Echeverria et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist?

Mehdi D. Esrafili et al.

STRUCTURAL CHEMISTRY (2016)

Add to Collection

Article Biochemistry & Molecular Biology

Does single-electron chalcogen bond exist? Some theoretical insights

Mehdi D. Esrafili et al.

JOURNAL OF MOLECULAR MODELING (2015)

Add to Collection

Article Chemistry, Inorganic & Nuclear

The Effect of π Contacts between Metal Ions and Fluorophores on the Fluorescence of PET Sensors: Implications for Sensor Design for Cations and Anions

Joseph W. Nugent et al.

INORGANIC CHEMISTRY (2014)

Add to Collection

Article Chemistry, Physical

Single Electron Pnicogen Bonded Complexes

Ibon Alkorta et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Add to Collection

Article Chemistry, Physical

Cooperative interaction between π-hole and single-electron σ-hole interactions in O2S•••NCX•••CH3 and O2Se•••NCX•••CH3 complexes (X = F, Cl, Br and I)

Mehdi D. Esrafili et al.

MOLECULAR PHYSICS (2014)

Add to Collection

Article Chemistry, Physical

A σ-hole interaction with radical species as electron donors: does single-electron tetrel bonding exist?

Qingzhong Li et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Add to Collection

Article Materials Science, Ceramics

Properties of methyl radical trapped in amorphous SiO2 and in natural SiO2-clathrate Melanophlogite

G. Buscarino et al.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Add to Collection

Article Chemistry, Multidisciplinary

The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study

Qingzhong Li et al.

STRUCTURAL CHEMISTRY (2012)

Add to Collection

Article Chemistry, Multidisciplinary

The electrostatic potential: an overview

Jane S. Murray et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Add to Collection

Article Biochemistry & Molecular Biology

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

Felipe A. Bulat et al.

JOURNAL OF MOLECULAR MODELING (2010)

Add to Collection

Article Chemistry, Physical

Nonadditivity of Methyl Group in Single-Electron Hydrogen Bond of Methyl Radical-Water Complex

Qingzhong Li et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)

Add to Collection

Article Chemistry, Physical

Energy decomposition analysis of covalent bonds and intermolecular interactions

Peifeng Su et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Add to Collection

Review Chemistry, Multidisciplinary

Alkyl Radicals as Hydrogen Bond Acceptors: Computational Evidence

Steen Hammerum

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Add to Collection

Article Chemistry, Physical

Prediction and characterization of the single-electron sodium bond complexes Y-C center dot center dot center dot Na-H [Y = H-3, H3CH2, (H3C)(2)H and (H3C)(3)]

Li Zhi-Feng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Study of the CH3 center dot center dot center dot H2O radical complex stabilized in helium nanodroplets

Svemir Rudic et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Add to Collection

Article Chemistry, Physical

Cooperativity between two types of hydrogen bond in H3C-HCN-HCN and H3C-HNC-HNC complexes

Qingzhong Li et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Physical

Non-additivity of methyl group in the single-electron halogen bond of CH3-BrH complex

Qingzhong Li et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)

Add to Collection

Article Chemistry, Physical

Influence of substitution, hybridization, and solvent on the properties of C-HO single-electron hydrogen bond in CH3-H2O complex

Xiulin An et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Add to Collection

Article Chemistry, Physical

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Single-electron halogen bond: Ab initio study

Yan-Hua Wang et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)

Add to Collection

Article Chemistry, Physical

Do single-electron lithium bonds exist?: Prediction and characterization of the H3C•••Li-Y (Y = H, F, OH, CN, NC, and CCH) complexes

Ying Li et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Infrared laser spectroscopy of the CH3-HCN radical complex stabilized in helium nanodroplets

S Rudic et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Infrared laser spectroscopy of CH3•••HF in helium nanodroplets:: The exit-channel complex of the F+CH4 reaction

JM Merritt et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Theoretical study of the HCN-CH3 and HNC-CH3 radicals:: Hydrogen and covalent bonding

M Solimannejad et al.

CHEMICAL PHYSICS LETTERS (2005)

Add to Collection

Article Chemistry, Physical

Single-electron hydrogen bonds in the methyl radical complexes H3C•••HF and H3C•••HCCH:: an ab initio study

BQ Wang et al.

CHEMICAL PHYSICS LETTERS (2003)

Add to Collection

Article Chemistry, Multidisciplinary

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations

P Hobza et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Lanthanide contraction over the 4f series follows a quadratic decay

EA Quadrelli

INORGANIC CHEMISTRY (2002)

Add to Collection

© Peeref 2019-2024. All rights reserved.