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We present a theoretical study on the main mechanistic features of the oxidative cyclodehydrogenation reaction of oligophenylene precursors affording the planar corresponding fully benzenoid, planar polycyclic aromatic hydrocarbons (BPAHs), molecular nanostructures of emerging interest in the field of nanotechnology. We firstly consider the transformation of o-terphenyl molecules, C 18 H ...
The comparative study of the calculated ab initio 17 O and 1 H shielding constants for water clusters (H 2 O) n , n=2–6, 12 and 17, is presented. The comparison of different methods and the convergence of a basis set size were analyzed to enable the choice of the most efficient method of calculations. DFT(B3LYP)/aug-cc-pCVDZ calculations of shielding constants were...
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