Calculation and interpretation of the absorption and fluorescence spectra of indole in the isolated state and aqueous solution

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: The vertical transition approximation

“…2,3 It follows that the simulation of the absorption or fluorescence spectra in realistic conditions basically relies on (i) the possibility of studying the electronic excited states of medium-large size molecular systems at each possible conformational state, (ii) the possibility of including both the quantum and semiclassical vibrations of the chromophore, and (iii) the possibility of properly treating the interaction of the chromophore with the surrounding atomistic environment. In the last decade, mainly because of the computer power increase and the development of accessible electronic-structure methods for treating excited states, 4-8 several research groups [9][10][11][12][13][14][15][16][17][18][19][20] have proposed efficient theoretical-computational methods and, hence, reliable calculations of the absorption or fluorescence spectra for rigid or semi-rigid species in condensed phase are nowadays feasible. However, in spite of the important advances in this field, additional work is necessary in particular for complex systems a) Authors to whom correspondence should be addressed.…”

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet

“…Indole, as a model compound representing tryptophan, has been studied extensively using experimental 42 , 66 , 67 and theoretical 68 – 74 methods. The geometries and vibrational frequencies of the ground and two excited states, 1 L b and 1 L a , of 3-methylindole have been compared to those of indole, to investigate the influence of the methyl group on the pyrrole ring.…”

Self-assembly of chiral fluorescent nanoparticles based on water-soluble L-tryptophan derivatives of p-tert-butylthiacalix[4]arene

“…It turned out that the emission maxima are close for all compounds in methanol, which indicates the absence of excimer formation. Perhaps this is due to the fact that in water, as a more polar solvent (dielectric constant 78.36) compared with methanol (32.66) [ 54 ], a complex with water is formed, leading to ionization of the indole [ 55 – 57 ]. As a result, the interaction between the ionized and neutral indole fragments in the macrocycle is enhanced, which leads to the formation of an excimer.…”