Electronic absorption spectrum of cold naphthalene cation in the gas phase by photodissociation of its van der Waals complexes

Abstract

The weak hydrogen bond in the fluorobenzene-ammonia van der Waals complex: Insights into the effects of electron withdrawing substituents on π versus in-plane bonding Resolved high Rydberg spectroscopy of benzenerare gas van der Waals clusters: Enhancement of spin-orbit coupling in the radical cation by an external heavy atom

The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order

“…This transition can be expected to dominate the absorption spectra of the polyacene radical cations in The third lowest excited D 3 state of the naphthalene radical cation corresponds to an one-photon allowed B 2u transition exhibiting a vertical excitation energy of 3.68, 2.74 and 3.43 eV at the theoretical levels of ADC(2)-s, ADC(2)-x and UB3LYP, respectively. The experimental excitation energy has been found to be about 2.7 eV [71][72][73] for the B 2u transition of the naphthalene radical cation, which is in good agreement with the ADC(2)-x value. For the longer polyacene radical cations, however, ADC(2)-x underestimates the experimental values by about 0.2-0.4 eV ( Table 2).…”

“…Using a diffuse basis set, this transition has been calculated previously using TDDFT/B3LYP to possess an excitation energy of 2.14 eV [70]. The experimental value is given as 1.84 eV [71][72][73]. Going to the larger polyacene radical cations, tetracene for example, the vertical excitation energies amount to 1.78, 0.99 and 1.72 eV, at the theoretical levels of ADC(2)-s, ADC(2)-x and UB3LYP, respectively.…”

Development of ionic-complex-based nanostructured lipid carriers to improve the pharmacokinetic profiles of breviscapine

“…This complex would change some of the drug properties, including the hydrophilicity/lipophilicity and the drug release rate [19,20] . Ionic complexes can be generated by a variety of chemical bonds, such as hydrogen bonding, electrostatic interactions [21] and van der Waals bonding [22] . There is an amine group in octadecylamine and a carboxylic acid group in breviscapine.…”

Polycyclic Aromatic Hydrocarbons and the Extinction Curve

“…in cold jets, became more feasible, more and more experimental measurements of PAH spectra became available (see e.g. Pino et al 1999;Bréchignac et al 2001;Biennier et al 2003;Biennier 2004;Tan et al 2005;Staicu et al 2006;Rouillé et al 2007;Salama et al 2008), but mainly in the visible and near-UV, to compare them with observations of the DIBs. PAH spectra in the vacuum UV, especially for cations, being much more difficult and less promising for a direct identification, were left behind.…”