The replacement of a CH group of benzene by a triel (Tr) atom places a positive region of electrostatic potential near the Tr atom in the plane of the aromatic ring. This σ-hole can interact with an X lone pair of XCCH (X=F, Cl, Br, and I) to form a triel bond (TrB). The interaction energy between C H Tr and FCCH lies in the range between 2.2 and 4.4 kcal/mol, in the order Tr=B
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Dalton Trans
January 2025
Computational and Theoretical Chemistry Group, Department of Chemistry & Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh-160014, India.
Density functional investigation of intramolecular triel (Tr) bonding present in di-nuclear aryl complexes of group 13 elements having general formula [(Tr)Me(2,6-(X)CHO)] (Tr = B, Al, Ga, In & Tl and X = OMe, OEt, OH, OPh, NH, SH, Cl, F) has been performed. Conclusive evidence of the concurrent two σ-hole interaction has been provided by analysis of the Tr bond length, interaction energy (Δ), second order perturbation energy (), charge transfer (Δ), quantum theory of atom in molecules (QTAIM) and noncovalent interaction (NCI) plots for 12 complexes. The Tr bond length in the optimized geometry varies from 2.
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October 2024
Department of Chemistry and Biochemistry, Utah State University, Logan, UT, 84322-0300, USA.
The triel bond (TrB) formed between Be(CH)/Mg(CH) and TrX (Tr=B, Al, and Ga; X=H, F, Cl, Br, and I) is investigated via the MP2/aug-cc-pVTZ(PP) quantum chemical protocol. The C atoms of the methyl groups in M(CH) are characterized by a negative electrostatic potential and act as an electron donor in a triel bond with the π-hole above the Tr atom of planar TrX. The interaction energy spans a wide range between -2 and -69 kcal/mol.
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September 2024
Chemistry Research Laboratory, Department of Chemistry Oxford OX1 3TA UK
The synthesis of a series of isostructural organometallic complexes featuring Ae-Tr bonds (Ae = Be, Mg; Tr = Al, Ga, In) has been investigated, and their electronic structures probed by quantum chemical calculations. This systematic study allows for comparison, not only of the metal-metal bonding chemistries of the two lightest alkaline earth (Ae) elements, beryllium and magnesium, but also of the three triel (Tr) elements, aluminium, gallium, and indium. Computational analyses (NBO, QTAIM, EDA-NOCV) reveal that Be-Tr bonding is more covalent than Mg-Tr bonding.
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August 2024
Institute of Inorganic Chemistry, University of Regensburg 93053 Regensburg Germany
The syntheses and characterizations of the first bismuthanylborane monomers stabilized only by a donor in D·BHBi(SiMe) (D = DMAP 1a, IDipp 1b, IMe1c; DMAP = 4-dimethylaminopyridine, IDipp = 1,3-bis(2,6-diisopropylphenyl)-imidazolin-2-ylidene, IMe = 1,3,4,5-tetramethylimidazol-2-ylidene) are presented. All compounds were synthesized by salt metathesis reactions between D·BHI and KBi(SiMe)(THF) and represent some of the extremely rare compounds featuring a 2c-2e B-Bi bond in a molecular compound. The products display high sensitivity towards air and light and slowly decompose in solution even at -80 °C.
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October 2024
Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006, Madrid, Spain.
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