Ground state of naphthyl cation: singlet or triplet?
Achintya Kumar Dutta1, Prashant U Manohar2, Nayana Vaval1
1Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Abstract:
We present a benchmark theoretical investigation on the electronic structure and singlet-triplet(S-T) gap of 1- and 2-naphthyl cations using the CCSD(T) method. Our calculations reveal that the ground states of both the naphthyl cations are singlet, contrary to the results obtained by DFT/B3LYP calculations reported in previous theoretical studies. However, the triplet states obtained in the two structural isomers of naphthyl cation are completely different. The triplet state in 1-naphthyl cation is (π,σ) type, whereas in 2-naphthyl cation it is (σ,σ') type. The S-T gaps in naphthyl cations and the relative stability ordering of the singlet and the triplet states are highly sensitive to the basis-set quality as well as level of correlation, and demand for inclusion of perturbative triples in the coupled-cluster ansatz.
More Related Videos
Related Concept Videos
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule
Deactivation Processes: Jablonski Diagram
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous...
Atomic Nuclei: Nuclear Spin State Overview
π Molecular Orbitals of the Allyl Cation and Anion


