Stabilization of Linear C3 by Two Donor Ligands: A Theoretical Study of L‐C3‐L (L=PPh3, NHCMe, cAACMe)

Quantum chemical studies using density functional theory and ab initio methods have been carried out for the molecules L‐C3‐L with L=PPh3 (1), NHCMe (2, NHC=N‐heterocyclic carbene), and cAACMe (3, cAAC=cyclic (alkyl)(amino) carbene). The calculations predict that 1 and 2 have equilibrium geometries...

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Bibliographic Details
Published in:Chemistry : a European journal 2020-11, Vol.26 (62), p.14211-14220
Main Authors: Gorantla, Sai Manoj N. V. T., Pan, Sudip, Mondal, Kartik Chandra, Frenking, Gernot
Format: Article
Language:English
Subjects:
Angles (geometry)
Chemistry
Conformation
coordination chemistry
dative bonding
Density functional theory
electron-sharing bonding
Energy charge
Fragments
ligand stabilization
Ligands
Phosphine
Phosphines
physical chemistry
Quantum chemistry
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Summary:Quantum chemical studies using density functional theory and ab initio methods have been carried out for the molecules L‐C3‐L with L=PPh3 (1), NHCMe (2, NHC=N‐heterocyclic carbene), and cAACMe (3, cAAC=cyclic (alkyl)(amino) carbene). The calculations predict that 1 and 2 have equilibrium geometries where the ligands are bonded with rather acute bonding angles at the linear C3 moiety. The phosphine adduct 1 has a synclinal (gauche) conformation whereas 2 exhibits a trans conformation of the ligands. In contrast, the compound 3 possesses a nearly linear arrangement of the carbene ligands at the C3 fragment. The bond dissociation energies of the ligands have the order 1
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.202003064