2022
DOI: 10.1063/5.0089716
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Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

Abstract: 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 t… Show more

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Cited by 4 publications
(2 citation statements)
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“…To the best of our knowledge, the only similar case previously studied was the interaction of deprotonated 1H-1,2,3-triazole with the (BeF 2 ) 2 dimer in comparison with the interaction of two independent monomers. 56 To achieve the aforementioned goal, the present study investigates the reactivity of monomers, dimers and trimers of BeX 2 and MgX 2 (X = H, F) with ammonia, methanimine, hydrogen cyanide and pyridine, where the basic sites are N(sp 3 ), N(sp 2 ), N(sp) and N(aromatic), respectively.…”
Section: Introductionmentioning
confidence: 69%
See 1 more Smart Citation
“…To the best of our knowledge, the only similar case previously studied was the interaction of deprotonated 1H-1,2,3-triazole with the (BeF 2 ) 2 dimer in comparison with the interaction of two independent monomers. 56 To achieve the aforementioned goal, the present study investigates the reactivity of monomers, dimers and trimers of BeX 2 and MgX 2 (X = H, F) with ammonia, methanimine, hydrogen cyanide and pyridine, where the basic sites are N(sp 3 ), N(sp 2 ), N(sp) and N(aromatic), respectively.…”
Section: Introductionmentioning
confidence: 69%
“…The goal of this paper is to investigate the capacity of Be and Mg derivatives forming small clusters to act as Lewis acids, as well as the effect on the acid–base properties of the resulting complexes when these clusters interact with different Lewis bases. To the best of our knowledge, the only similar case previously studied was the interaction of deprotonated 1H‐ 1,2,3‐triazole with the (BeF 2 ) 2 dimer in comparison with the interaction of two independent monomers 56 . To achieve the aforementioned goal, the present study investigates the reactivity of monomers, dimers and trimers of BeX 2 and MgX 2 (X = H, F) with ammonia, methanimine, hydrogen cyanide and pyridine, where the basic sites are N(sp 3 ), N(sp 2 ), N(sp) and N(aromatic), respectively.…”
Section: Introductionmentioning
confidence: 99%