Apr 15, 2016 · Possible structures of the naphthalene dimer corresponding to local energy minima in the ground and excited (excimer) electronic states are comprehensively investigated using DFT-D and TDDFT-D methods with a special accent on the excimer structures.

In this study, we utilize and manipulate the existing INDO/S and CIS quantum chemistry methodologies to more completely elucidate the electronic states and excimers of free dimers of naphthalene.

Apr 19, 2019 · Using chirped-pulse Fourier transform microwave spectroscopy, we have experimentally identified the most abundant dimer of an alcohol analogue of naphthalene, 1-naphthol. The 1-naphthol dimer features a V-shaped, partially overlapping π–π stacked structure with no canonical hydrogen bonds between the subunits.

Nov 13, 2014 · We find that π-dimer formation can proceed via an asynchronous concerted path from the monomers or in a stepwise process via σ-dimers. The strength of the π-stacking pancake interaction depends strongly on substituents and covers a wide range both in terms of binding energies and contact distances.

Computations have been performed for the singlet and triplet electronic states of varying orientations of naphthalene dimer. The dependence of exciton splitting upon orientation and intermonomer distance was explored.

Prompted by these considerations, intramolecular dimer models (X2R) were established using 9,9-dimethylxanthene (X) as the scaffold. With the covalent linkage of benzene (B), naphthalene (N), or anthracene (A) as the p-system, xed face-to-face stacked geometry can be formed (Fig. 1A, B and Scheme S1†). Accordingly, monomer models (X1R) with one

Sep 17, 2013 · In this manuscript we investigate the naphthalene dimer with and without Ar atoms. We consider several parallel and T-shaped conformations with the goal of understanding the previous calculations and experiments.

In the slipped-parallel geometry of naphthalene dimer, enhancement in chemical shielding for H a proton is found to be in the range 0.15-1.39 ppm and for the H b proton in the range 0.14-1.47 ppm.

Nov 22, 2000 · Computations have been performed for the singlet and triplet electronic states of varying orientations of naphthalene dimer. The dependence of exciton splitting upon orientation and...

Aug 31, 2020 · The results provide strong indications for a prevalent parallel naphthalene dimer, showing that π-π stacking interactions become significant for bicyclic and larger PAHs.