scholarly journals An ab initio investigation of alkali–metal non-covalent bonds B⋯LiR and B⋯NaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3

2020 ◽  
Vol 22 (28) ◽  
pp. 16421-16430 ◽  
Author(s):  
Ibon Alkorta ◽  
J. Grant Hill ◽  
Anthony C. Legon
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Covalent Bonds ◽  
Lewis Bases ◽  
Inductive Effects ◽  
Non Covalent Interactions ◽  
Metal Bonds ◽  
Covalent Interactions

Alkali–metal bonds formed by LiR and NaR (R = F, H, CH3) with each of the Lewis bases OC, HCN, H2O, H3N, H2S and H3P are investigated ab initio at the CCSD(T)/AVTZ and CCSD(T)/awCVTZ levels to characterise these non-covalent interactions.

scholarly journals On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng'= He-Xe): Relationships betweenStructure, Stability, and Bonding Character

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1305
Author(s):  
Stefano Borocci ◽  
Felice Grandinetti ◽  
Nico Sanna
Keyword(s):  
Theoretical Calculations ◽  
Noble Gas ◽  
Structure Stability ◽  
Covalent Bonds ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
The Difference ◽  
Noble Gas Dimers ◽  
Covalent Interactions ◽  
Cluster Level

The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing interactions was, in particular, assayed using a method recently proposed by the authors to classify the chemical bonds involving the noble-gas atoms. The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng'. These variations are nicely correlated with the bonding situation of the (Ng-H-Ng)+ and (Ng-H-Ng')+. The Ng-H and Ng'-H contacts range, in fact, between strong covalent bonds to weak, non-covalent interactions, and their regular variability clearly illustrates the peculiar capability of the noble gases to undergo interactions covering the entire spectrum of the chemical bond.

scholarly journals Non-Covalent Interactions Involving Alkaline-Earth Atoms and Lewis Bases B: An ab Initio Investigation of Beryllium and Magnesium Bonds, B···MR2 (M = Be or Mg, and R = H, F or CH3)

Inorganics ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 35 ◽  
Author(s):  
Ibon Alkorta ◽  
Anthony Legon
Keyword(s):  
Ab Initio ◽  
Lewis Acids ◽  
Alkaline Earth ◽  
Basis Set ◽  
Covalent Bonds ◽  
Lewis Bases ◽  
Complete Basis Set ◽  
Definition Of ◽  
The Individual ◽  
Equilibrium Dissociation

Geometries, equilibrium dissociation energies (De), intermolecular stretching, and quadratic force constants (kσ) determined by ab initio calculations conducted at the CCSD(T)/aug-cc-pVTZ level of theory, with De obtained by using the complete basis set (CBS) extrapolation [CCSD(T)/CBS energy], are presented for the B···BeR2 and B···MgR2 complexes, where B is one of the following Lewis bases: CO, H2S, PH3, HCN, H2O or NH3, and R is H, F or CH3. The BeR2 and MgR2 precursor molecules were shown to be linear and non-dipolar. The non-covalent intermolecular bond in the B···BeR2 complexes is shown to result from the interaction of the electrophilic band around the Be atom of BeR2 (as indicated by the molecular electrostatic potential surface) with non-bonding electron pairs of the base, B, and may be described as a beryllium bond by analogy with complexes such as B···CO2, which contain a tetrel bond. The conclusions for the B···MgR2 series are similar and a magnesium bond can be correspondingly invoked. The geometries established for B···BeR2 and B···MgR2 can be rationalized by a simple rule previously enunciated for tetrel-bonded complexes of the type B···CO2. It is also shown that the dissociation energy, De, is directly proportional to the force constant, kσ, in each B···MR2 series, but with a constant of proportionality different from that established for many hydrogen-bonded B···HX complexes and halogen-bonded B···XY complexes. The values of the electrophilicity, EA, determined from the De for B···BeR2 complexes for the individual Lewis acids, A, reveal the order A = BeF2 > BeH2 > Be(CH3)2—a result that is consistent with the −I and +I effects of F and CH3 relative to H. The conclusions for the MgR2 series are similar but, for a given R, they have smaller electrophilicities than those of the BeR2 series. A definition of alkaline-earth non-covalent bonds is presented.

Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

2020 ◽  
Vol 22 (30) ◽  
pp. 17171-17180 ◽  
Author(s):  
Lúcio Renan Vieira ◽  
Sandro Francisco de Brito ◽  
Mateus Rodrigues Barbosa ◽  
Thiago Oliveira Lopes ◽  
Daniel Francisco Scalabrini Machado ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Noble Gases ◽  
Van Der Waals ◽  
Reliable Information ◽  
Van Der Waals Complexes ◽  
Non Covalent Interactions ◽  
Energy Surfaces ◽  
Covalent Interactions

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes.

scholarly journals Non-covalent interactions of uranyl complexes: a theoretical study

2018 ◽  
Vol 20 (22) ◽  
pp. 15380-15388 ◽  
Author(s):  
James A. Platts ◽  
Robert J. Baker
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Halogen Bonding ◽  
Uranyl Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ab initio and DFT data quantify the ability of model uranyl complexes to engage in hydrogen- and halogen-bonding, quantifying the weakness of U–Oyl as an acceptor but the strength of equatorial OH2 as a donor.

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

CHAPTER 5. Tailoring Mechanochemical Reactivity of Covalent Bonds in Polymers by Non-covalent Interactions

2017 ◽  
pp. 119-154
Author(s):  
Huan Zhang ◽  
Linxing Zhang ◽  
Yinjun Chen ◽  
Yangju Lin ◽  
Wengui Weng
Keyword(s):  
Covalent Bonds ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid–water complex

2017 ◽  
Vol 19 (6) ◽  
pp. 4440-4446 ◽  
Author(s):  
Elijah G. Schnitzler ◽  
Nathan A. Seifert ◽  
Supriya Ghosh ◽  
Javix Thomas ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Pyruvic Acid ◽  
Acid Water ◽  
Keto Acid ◽  
Ab Initio Study ◽  
Water Complex ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions analysis of hydrogen bonding in the pyruvic acid water complex.

Dynamers: Dynamic Molecular and Supramolecular Polymers

2010 ◽  
Vol 63 (4) ◽  
pp. 611 ◽  
Author(s):  
Jean-Marie Lehn
Keyword(s):  
Dynamic Properties ◽  
The Other ◽  
Supramolecular Polymers ◽  
Polymer Science ◽  
Covalent Bonds ◽  
Dynamic Materials ◽  
Non Covalent Interactions ◽  
Reversible Covalent ◽  
Covalent Interactions ◽  
Molecular Nature

Dynamers are defined as constitutional dynamic polymers, i.e. polymeric entities whose monomeric components are linked through reversible connections and have therefore the capacity to modify their constitution by exchange and reshuffling of their components. They may be either of supramolecular or molecular nature depending on whether the connections are non-covalent interactions or reversible covalent bonds. They are formed respectively either by polyassociation with interactional recognition or by polycondensation with functional recognition between the connecting subunits. Both types are illustrated by specific examples implementing hydrogen bonding on one hand and formation of imine-type bonds on the other. The dynamic properties confer to dynamers the ability to undergo adaptation and driven evolution under the effect of external chemical or physical triggers. Dynamers thus are constitutional dynamic materials resulting from the application of the principles of constitutional dynamic chemistry to polymer science.

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