Auride ion interaction with borane: A theoretical study of AuBH3−

Pichierri, Fabio

doi:10.1016/j.cplett.2021.139288

Cited by 3 publications

(2 citation statements)

References 40 publications

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“…À and later a series of new complexes were predicted to share the same pattern of bonding. [10][11][12][13][14] In a comprehensive article Sowlati et al studied a multitude of molecules that share comparable characteristics with NaBH 3…”

Section: Introductionmentioning

confidence: 99%

Classical versus Collective Interactions in Asymmetric Trigonal Bipyramidal Alkaline Metal–Boron Halide Complexes

Badri,

Foroutan‐Nejad

2024

Chemistry A European J

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Collective interactions are a novel type of chemical bond formed between metals and electron‐rich substituents around an electron‐poor central atom. So far only a limited number of candidates for having collective interactions are reported. In this work, we extend the newly introduced concept of collective bonding to a series of neutral boron complexes with the general formula M2BX3 (M = Li, Na, and K; X = F, Cl, and Br). Our state‐of‐the‐art ab initio computations suggest that these complexes form trigonal bipyramidal structures with a D3h to C3v distortion along the C3 axis of symmetry. The BX3 unit in the complexes distorts from planar to pyramidal akin to a sp3 hybridized atom. Interestingly, the interaction of the metals with the pyramidal side of BX3, where the lone pair in a hypothetical [BX3]2‒ should be located, is weaker than the interactions of metals with the inverted side, i.e., the middle of three halogen atoms. The origin of this stronger interaction can be explained by the formation of collective interactions between metals and halogen atoms as we explored via energy decomposition within the context of the theory of interacting quantum atoms, IQA.

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Section: Introductionmentioning

confidence: 99%

Classical versus Collective Interactions in Asymmetric Trigonal Bipyramidal Alkaline Metal–Boron Halide Complexes

Badri,

Foroutan‐Nejad

2024

Chemistry A European J

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“…[2][3][4][5][6][7][8][9] Besides NaBH 3 À , in recent years several other species have been investigated with bonding patterns akin to the molecule. [10][11][12][13][14] In a recent contribution we analyzed a series of over 100 molecules with the general formula MÁ Á ÁAX 3 , where M is a metal, A is C, B, or Al, in a tetra coordinate structure, and X represents various electron donating or withdrawing groups, Fig. 1.…”

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confidence: 99%