A computational study of beryllium-bonded H 2 Be⋯FNgH/FKrCl (Ng = Ar, Kr) dyads and their intermolecular interactions with the model nucleophiles F − , NH 3 and NCH

McDowell, Sean A. C.; Fiedler, Christine

doi:10.1016/j.comptc.2016.03.028

Cited by 5 publications

(4 citation statements)

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“…The nature of beryllium bonds has been the subject of a number of recent theoretical and experimental investigations [1][2][3][4][5][6][7][8][9][10][11][12][13]. Indeed, a beryllium bond is a non-covalent interaction in which a beryllium atom acts as a strong Lewis acid and interacts with a base.…”

Section: Introductionmentioning

confidence: 98%

Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis

Eskandari

2016

Computational and Theoretical Chemistry

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Section: Introductionmentioning

confidence: 98%

Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis

Eskandari

2016

Computational and Theoretical Chemistry

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“…11 Electron density is again crucial when analyzing and characterizing cooperative or anti-cooperative effects when two or more non-covalent interactions, among them beryllium bonds, coincide in the same system. [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] Beryllium bonds, in particular,…”

Section: Introductionmentioning

confidence: 99%

Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

Montero‐Campillo

Mó

Alkorta

et al. 2022

The Journal of Chemical Physics

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Despite triazoles and tetrazole are amphoteric and may behave as weak acids, this latter property can be hugely enhanced by beryllium bonds. To explain this phenomenon, the structure and bonding characteristics of the complexes between triazoles and tetrazoles with one and two molecules of BeF2 have been investigated through the use of high-level G4 ab initio calculations. The formation of the complexes between the N basic sites of the azoles and the Be center of the BeF2 molecule and the (BeF2)2 dimer leads to a significant bonding perturbation of both interacting subunits. The main consequence of these electron density rearrangements is the abovementioned increase of the intrinsic acidity of the azole subunit, evolving from a typical nitrogen base to a very strong nitrogenous acid. This effect is particularly dramatic when the interaction involves the (BeF2)2 dimer, that is a Lewis acid much stronger than the monomer. Although the azoles investigated have neighboring N-basic sites, their interaction with the (BeF2)2 dimer yields a monodentate complex. However, the deprotonated species becomes extra-stabilized because a second N-Be bond is formed, leading to a new five-membered ring, with the result that the azole-(BeF2)2 complexes investigated become stronger nitrogenous acids than oxyacids such as perchloric acid.

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“…23,24 The number of computational works on complexes of noble-gas hydrides is substantial (see, for example, Refs. [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39].…”

Section: Introductionmentioning

confidence: 99%

“…+300 cm –1 ) has been reported for the HKrCl···HCl complex in a krypton matrix . On the other hand, there are examples of the weaker complexes with relatively small shifts, such as the HXeBr···N 2 (+11.5 and +16 cm –1 ) and HXeCCH···HCCH (from +19 to +28 cm –1 ) complexes studied in a xenon matrix. , The number of computational works on complexes of noble-gas hydrides is substantial (see, for example, refs − ).…”

Section: Introductionmentioning

confidence: 99%

Photochemistry of the H₂O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

et al. 2017

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We report on the complex of a noble-gas hydride HXeOH with carbon monoxide. This species is prepared via the annealing-induced H + Xe + OH···CO reaction in a xenon matrix, the OH···CO complexes being produced by VUV photolysis of the HO···CO complexes. The H-Xe stretching mode of the HXeOH···CO complex absorbs at 1590.3 cm and it is blue-shifted by 12.7 cm from the H-Xe stretching band of HXeOH monomer. The observed blue shift indicates the stabilization of the H-Xe bond upon complexation, which is characteristic of complexes of noble-gas hydrides. The HXeOH···CO species is the first complex of a noble-gas hydride with carbon monoxide and the second observed complex of HXeOH. On the basis of the MP2/aug-cc-pVTZ-PP calculations, the experimental complex is assigned to the structure, where the carbon atom of CO interacts with the oxygen atom of HXeOH.

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A computational study of beryllium-bonded H 2 Be⋯FNgH/FKrCl (Ng = Ar, Kr) dyads and their intermolecular interactions with the model nucleophiles F − , NH 3 and NCH

Cited by 5 publications

References 33 publications

Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis

Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis

Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

Photochemistry of the H₂O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

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A computational study of beryllium-bonded H 2 Be⋯FNgH/FKrCl (Ng = Ar, Kr) dyads and their intermolecular interactions with the model nucleophiles F − , NH 3 and NCH

Cited by 5 publications

References 33 publications

Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis

Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis

Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

Photochemistry of the H2O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

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Photochemistry of the H₂O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix