Structures and Binding Energies of the Naphthalene Dimer in Its …
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 …
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 …
The 1-Naphthol Dimer and Its Surprising Preference for π–π …
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 …
Evidence of σ- and π-Dimerization in a Series of Phenalenyls
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 …
Naphthalene dimer: Electronic states, excimers, and triplet decay
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 …
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 dimer and naphthalene dimer with Ar: calibration
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 …
Computed 1 H NMR spectra for naphthalene a monomer, b crossed dimer …
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 …
Naphthalene dimer: Electronic states, excimers, and triplet decay
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 …
High-resolution infrared spectroscopy of naphthalene and acenaphthene ...
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.