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ABSTRACT:
SUBMITTER: Gorantla SMNVT
PROVIDER: S-EPMC7702110 | biostudies-literature | 2020 Nov
REPOSITORIES: biostudies-literature
Gorantla Sai Manoj N V T SMNVT Pan Sudip S Mondal Kartik Chandra KC Frenking Gernot G
Chemistry (Weinheim an der Bergstrasse, Germany) 20201013 62
Quantum chemical studies using density functional theory and ab initio methods have been carried out for the molecules L-C<sub>3</sub> -L with L=PPh<sub>3</sub> (1), NHC<sup>Me</sup> (2, NHC=N-heterocyclic carbene), and cAAC<sup>Me</sup> (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 C<sub>3</sub> moiety. The phosphine adduct 1 has a synclinal (gauche) conformat ...[more]