Theoretical study of new stable triplet silylenes

Ayoubi‐Chianeh, Mojgan

doi:10.1007/s12633-021-01600-8

Cited by 2 publications

(1 citation statement)

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“…[1][2][3][4][5][6][7][8][9][10] These group 14 analogs show the different electronic and structural properties. [11][12][13][14][15][16][17][18] The 2s and 2p orbitals of carbene show a similar spatial extension, whereas the heavier group 14 analogs represent the spatially separated valence ns and np (n > 3) orbitals, due to Pauli repulsion of inner electrons. Therefore, the possibility of hybridization between ns and np orbitals decreases.…”

Section: Introductionmentioning

confidence: 99%

Cyclic and linear germylenes as ligands: DFT study

Rahmati

Ayoubi‐Chianeh

2023

J of Physical Organic Chem

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Following our previous surveys on group 14 divalents, we report new series of N‐heterocyclic germylenes (NHGe) and their analogs that are regarded as cyclic (1C–10C) and linear (1L–10L) forms. Their thermodynamic and structural parameters are compared and contrasted, at the B3LYP/6‐311++G** level of theory. The complexation of these NHGe with Cu metal is investigated. Various analyses such as the atoms in molecules (AIM), natural bond orbital (NBO), non‐covalent interaction (NCI), and ultraviolet‐visible (UV‐Vis) are performed to determine the strength of our germylenes to act as ligands. The results indicate that there are strong interactions between the metal‐ligand bonds with a high contribution of π‐back donation. Every linear germylene demonstrates a higher ability of σ‐donation and π‐acceptation. Our scrutinized germylenes turn out as remarkable ligands to the Cu that can be applied in several types of catalysis.

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