Energy Decomposition Analysis Coupled with Natural Orbitals for Chemical Valence and Nucleus-Independent Chemical Shift Analysis of Bonding, Stability, and Aromaticity of Functionalized Fulvenes: A Bonding Insight.

ABSTRACT: The Donor base ligand-stabilized cyclopentadienyl-carbene compounds L-C₅H₄ (L = H₂C, aAAC; (CO₂Me)₂C, Py; aNHC, NHC, PPh₃; SNHC; aAAC = acyclic alkyl(amino) carbene, aNHC = acyclic N-hetero cyclic carbene, NHC = cyclic N-hetero cyclic carbene, SNHC = saturated N-hetero cyclic carbene, Py = pyridine) (1a-1d, 2a-2c, 3) have been theoretically investigated by energy decomposition analysis coupled with natural orbitals for chemical valence calculation. Among all these compounds, aNHC=C₅H₄ (2a) and Ph₃P=C₅H₄ (2c) had been reported five decades ago. The bonding analysis of compounds with the general formula L=C₅H₄ (1a

SUBMITTER: Gorantla SMNVT 

PROVIDER: S-EPMC8296031 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature