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
Sai Manoj N. V. T. Gorantla, Kartik Chandra Mondal
Abstract
) corresponding to aromaticity have been computed using the gauge-independent atomic orbital approach.
Topics & Concepts
CarbeneAromaticityNatural bond orbitalChemistryChemical bondValence bond theoryCyclopentadienyl complexPyridineComputational chemistryCrystallographyDensity functional theoryMolecular orbitalMoleculeMedicinal chemistryOrganic chemistryCatalysisN-Heterocyclic Carbenes in Organic and Inorganic ChemistryOrganometallic Complex Synthesis and CatalysisSynthesis and characterization of novel inorganic/organometallic compounds