ArticleJournal of molecular modeling2026
Conjugated planar polymers and tubular nanobelts of the perfect in-plane [55555] metallo-annulene Pt©C
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextUsing the newly reported perfect in-plane [55555] metallo-annulene D
methodAll metallo-annulene structures were fully optimized at the B3LYP level using Gaussian 09, with SDD pseudopotentials/basis sets for the metals and 6-31G* basis set for C and H. Frequency analysis indicated that all structures as true minima. UV-Vis spectra were simulated via TD-DFT at B3LYP/def2-TZVP with the SMD solvent model (dichloromethane). BOMD simulations were performed using CP2K (GTH-PBE pseudopotentials, DZVP-MOLOPT-GTH basis sets), AdNDP bonding analyses were conducted and VMD and CYLview were used for structure and molecular orbital visualization.
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