A theoretical investigation of<scp>ZnZn</scp>and<scp>BeBe</scp>one electron bond

Sarmah, Kangkan; Kalita, Amlan J.; Guha, Ankur K.

doi:10.1002/qua.27006

Cited by 2 publications

(3 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Miliordos and Ariyarathna have shown the Be atom can also accept electron pair from NH 3 and forms Be−Be interaction due to polarization of 2 s orbital of each Be atom [15] . We have also proposed formation of one‐electron Be−Be bonds in 1,2‐diBeX‐benzene 1,2‐diZnX‐benzene derivatives [16] . Liu et al .…”

Section: Introductionmentioning

confidence: 61%

See 1 more Smart Citation

Strong Be−Be and Zn−Zn Bonded Aromatic Complexes of Ethyne

Guha

2023

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

Quantum chemical calculations reveal that ethyne (C 2 H 2 ) can be a very good fragment to create strong BeÀ Be and ZnÀ Zn interactions. The complexes are thermodynamically stable in which Be 2 and Zn 2 fragments act as electron donors towards C 2 H 2 fragment acquiring Be 2 δ + and Zn 2 δ + states. The partial positive nature of Be 2 and Zn 2 fragments made their electronic structure to be described adequately by single reference character. Introduction of electronegative F atom as in C 2 F 2 results in shorter BeÀ Be and ZnÀ Zn distances. Bonding analyses reveal that all these complexes feature delocalized π bond resulting in aromaticity.

show abstract

Section: Introductionmentioning

confidence: 61%

“…[15] We have also proposed formation of one-electron BeÀ Be bonds in 1,2-diBeX-benzene 1,2-diZnX-benzene derivatives. [16] Liu et al have recently proposed "odd-electron bond" in Be 2 complexes formed with bidentate amidinate (AMD) ligands. [17] N-heterocyclic carbene (NHC) stabilized BeÀ Be interaction has also been reported.…”

Section: Introductionmentioning

confidence: 99%

Strong Be−Be and Zn−Zn Bonded Aromatic Complexes of Ethyne

Guha

2023

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

show abstract

“…[ 23 ] Furthermore, a neutral odd-electron Be−Be bond is firstly identified in the tri-AMD-ligands-chelated D 3h -Be 2 (AMD) 3 complex by one AMD ligand attracting one electron from Be antibonding σ* orbital [ 24 ]. A strong 2-center-1-electron Be−Be bond is also formed by attaching one electron to 1,2-diBeX-benzene (X = H, F, Cl, CN) derivatives [ 25 ]. Be–Be double-π bonds are first achieved in the predicted octahedral cluster of Be 2 (μ 2 -X) 4 (X = Li, Cu, BeF) by a novel concerted electron-donation from four s 1 -type electron-donating ligands [ 15 ].…”

Section: Introductionmentioning

confidence: 99%

Beryllium Dimer Reactions with Acetonitrile: Formation of Strong Be−Be Bonds

Cong,

Cai,

Cheng

et al. 2023

Molecules

View full text Add to dashboard Cite

Laser ablated Be atoms have been reacted with acetonitrile molecules in 4 K solid neon matrix. The diberyllium products BeBeNCCH3 and CNBeBeCH3 have been identified by D and 13C isotopic substitutions and quantum chemical calculations. The stabilization of the diberyllium species is rationalized from the formation of the real Be−Be single bonds with bond distances as 2.077 and 2.058 Å and binding energies as −27.1 and −77.2 kcal/mol calculated at CCSD (T)/aug-cc-pVTZ level of theory for BeBeNCCH3 and CNBeBeCH3, respectively. EDA-NOCV analysis described the interaction between Be2 and NC···CH3 fragments as Lewis “acid−base” interactions. In the complexes, the Be2 moiety carries positive charges which transfer from antibonding orbital of Be2 to the bonding fragments significantly strengthen the Be−Be bonds that are corroborated by AIM, LOL and NBO analyses. In addition, mono beryllium products BeNCCH3, CNBeCH3, HBeCH2CN and HBeNCCH2 have also been observed in our experiments.

show abstract

A theoretical investigation ofZnZnandBeBeone electron bond

Cited by 2 publications

References 27 publications

Strong Be−Be and Zn−Zn Bonded Aromatic Complexes of Ethyne

Strong Be−Be and Zn−Zn Bonded Aromatic Complexes of Ethyne

Beryllium Dimer Reactions with Acetonitrile: Formation of Strong Be−Be Bonds

Contact Info

Product

Resources

About