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

Eskandari, Kiamars

doi:10.1016/j.comptc.2016.06.005

Cited by 8 publications

(16 citation statements)

References 25 publications

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“…Cooperativity has been considered as the characteristic feature of secondary interactions in the literature. [6,[8][9][10][60][61][62][63][64][65][66][67] That is, the intermolecular distance decreases as the intermolecular binding energy increases when the number of molecules involved in the complex increases.…”

Section: Cooperativity Induced By Polarizationmentioning

confidence: 99%

Beryllium bonding: insights from the σ- and π-hole analysis

Alikhani

2020

J Mol Model

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Beryllium bonding is actually a subclass of secondary bonding. Similar to the case of halogen bonding, the σ-and π-holes on the Be atom of the monomers give in zeroth-approximation the direction of electrophilic attack favorable to the formation of beryllium bonds. The nature of beryllium bonding is purely electrostatic so that the SAPT energy decomposition perfectly explains the relevance of the polarization-and dispersion-contribution on the formation of the beryllium bond.

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Section: Cooperativity Induced By Polarizationmentioning

confidence: 99%

Beryllium bonding: insights from the σ- and π-hole analysis

Alikhani

2020

J Mol Model

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“…The current situation with this nomenclature has recently been well captured by Alkorta, Elguero, and Frontera in a review article in Crystals [ 1 ]. Thus, in addition to hydrogen bonds [ 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 ], which have been well established for a hundred years, we also now have alkali bonds [ 17 , 18 , 19 , 20 , 21 , 22 ], alkaline earth metal bonds [ 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 ], triel bonds [ 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 ], tetrel bonds [ 47 , 48 , 49 , 50 , 51 , 52 ,…”

Section: Introductionmentioning

confidence: 99%

“…Apart from the obvious hydrogen bonds, the remaining terms refer consecutively to the interaction in which a Lewis acid is an element of groups 1–2 and then 13–18 of the periodic table. In circulation, there also exist names that refer to individual elements of group 1 or 2, namely lithium bonds [ 17 , 18 , 19 , 20 ] and sodium bonds [ 21 , 22 ] in the former case and beryllium bonds [ 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 ], magnesium bonds [ 23 , 29 , 30 , 31 , 32 , 33 ], and calcium bonds [ 34 ] in the latter. Interactions involving various transition metals have not been called so willingly; however, in the case of interactions in which the Lewis acid center is a metal from groups 10 or 11, the term regium bonds [ 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 ] is relatively common.…”

Section: Introductionmentioning

confidence: 99%

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

Jabłoński

2021

Molecules

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The aim of this article is to present results of theoretical study on the properties of C⋯M bonds, where C is either a carbene or carbodiphosphorane carbon atom and M is an acidic center of MX2 (M = Be, Mg, Zn). Due to the rarity of theoretical data regarding the C⋯Zn bond (i.e., the zinc bond), the main focus is placed on comparing the characteristics of this interaction with C⋯Be (beryllium bond) and C⋯Mg (magnesium bond). For this purpose, theoretical studies (ωB97X-D/6-311++G(2df,2p)) have been performed for a large group of dimers formed by MX2 (X = H, F, Cl, Br, Me) and either a carbene ((NH2)2C, imidazol-2-ylidene, imidazolidin-2-ylidene, tetrahydropyrymid-2-ylidene, cyclopropenylidene) or carbodiphosphorane ((PH3)2C, (NH3)2C) molecule. The investigated dimers are characterized by a very strong charge transfer effect from either the carbene or carbodiphosphorane molecule to the MX2 one. This may even be over six times as strong as in the water dimer. According to the QTAIM and NCI method, the zinc bond is not very different than the beryllium bond, with both featuring a significant covalent contribution. However, the zinc bond should be definitely stronger if delocalization index is considered.

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“…They demonstrated that many qualitative ideas about the chemical bond can be quantified using this scheme when it is applied to diatomic molecules [ 32 , 33 ]. Recently IQA analysis has been used to investigate the nature of different types of beryllium bonds [ 34 ] and XBs [ 35 ]. For the XBs FBr···NH 3 , CH 2 CHBr···NH 3 and FBr···OH − in general, electrostatically attractive force in nature were shown.…”

Section: Introductionmentioning

confidence: 99%

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

et al. 2017

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In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framework of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively strong XBs have been found with interaction energies lying between −41 and −90 kJ mol−1 for chlorine complexes, and between −56 and −113 kJ mol−1 for bromine complexes. QTAIM parameters reveal that in these complexes: (i) local (kinetics and potential) energy densities measure the ability that the system has to concentrate electron charge density at the intermolecular X∙∙∙N region; (ii) the delocalization indices [δ(A,B)] and the exchange contribution [VEX(X,N)] of the interacting quantum atoms (IQA) scheme, could constitute a quantitative measure of the covalence of these molecular interactions; (iii) both classical electrostatic and quantum exchange show high values, indicating that strong ionic and covalent contributions are not mutually exclusive.

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

Cited by 8 publications

References 25 publications

Beryllium bonding: insights from the σ- and π-hole analysis

Beryllium bonding: insights from the σ- and π-hole analysis

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

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

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