Fluorescence excitation spectra, Raman spectra and structure of isochroman in its S1 (π, π∗) state
TL;DR: In this paper, the laser induced fluorescence excitation (FE) spectra of jet-cooled isochroman is used along with the theoretical calculations to assign vibronic levels in 0-500 cm−1 region in the S1 (π, π∗) state.
About: This article is published in Chemical Physics.The article was published on 2013-03-29. It has received 11 citations till now. The article focuses on the topics: Ab initio & Raman spectroscopy.
Citations
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TL;DR: In this paper, a conformational search for 1, 2, 3, 4-tetrahydroisoquinoline (THIQ) yields a number of conformers in S0 and S1 states.
12 citations
TL;DR: In this article, the twisted conformer with the equatorial hydrogen of the NH group is computed to be the most stable conformer of tetrahydroquinoline in S0 and S1 states at various levels of quantum chemical computations.
11 citations
TL;DR: In this article, the twisted structure of chroman was found to be the most stable conformer in S0 and S1 states at various levels of theoretical calculations and the barrier to planarity was calculated to be 3500 ± 300 cm−1 with the twisting angle as 30.5°.
9 citations
TL;DR: In this article, the global minima in the potential energy surface of 1, 2, 3, 4-tetrahydroisoquinoline (THIQ) have been computed at the ab initio level and DFT methods with M06-2X and ωB97X-D functionals generated consistent results.
8 citations
TL;DR: In this article, a twisted conformer with the equatorial orientation of hydrogen atom of both the NH groups and bearing C2 symmetry is computed to be the most stable conformer (C1) in S0.
6 citations
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TL;DR: The electronic spectrum of the amino acid tryptophan has been measured in the environment of a cold, supersonic molecular beam as discussed by the authors, and features characteristic of more volatile indole derivitives, however the region of the spectrum near the origin shows distinctive low frequency structure absent from the simpler indole containing molecules.
Abstract: The electronic spectrum of the amino acid tryptophan has been measured in the environment of a cold, supersonic molecular beam. The resonantly enhanced two‐photon ionization spectrum of tryptophan shows some features characteristic of more volatile indole derivitives, however the region of the spectrum near the origin shows distinctive low frequency structure absent from the simpler indole containing molecules. The power dependence of the spectrum reveals features which can be attributed to several conformers of tryptophan in the molecular beam. One of these conformers shows a nearly harmonic 26 cm−1 vibrational progression which does not appear in the spectra of other indole derivitives, and the intensity pattern of this progression indicates that this particular conformer undergoes a significant geometry change upon electronic excitation. The lack of many extensive vibrational progressions in the electronic spectrum indicates that the excited state conformers of tryptophan are similar to those in the ground electronic state. The identification of a small number of stable tryptophan conformers is important for understanding the photophysics of tryptophan in solution.
228 citations
TL;DR: In this paper, the same rotational coherence signals and fluorescence decay times were found for two different attachment sites in the presence of a single water molecule, and their vibronic spectra in the low-frequency region were significantly different.
47 citations
TL;DR: Some role for a dopamine D(1)-like receptor that is coupled to a transduction system other than/additional to adenylyl cyclase is suggested in the regulation of individual orofacial movement topographies in the mouse.
44 citations
TL;DR: In this paper, a single vibronic level (dispersed) fluorescence spectra of indan in a supersonic jet has been obtained and interpreted, showing that the equilibrium conformation in S 0 is puckered in a C s configuration.
37 citations
TL;DR: In this article, a two-dimensional vibrational potential energy surface (PES) was calculated for the S0 ground state, which has a barrier of 488 cm−1 as compared to a previously reported value of 1979 cm− 1, which was based on a one-dimensional analysis.
Abstract: The vapor-phase far-infrared, mid-infrared, ultraviolet, Raman, and laser-induced fluorescence spectra of indan have been recorded and analyzed. The far-infrared spectra, which are very similar to those previously reported, together with the Raman and dispersed fluorescence (SVLF) spectra of the jet-cooled molecules were used to reassign the ring-puckering and ring-flapping energy levels for the S0 ground state. These were then utilized to calculate a two-dimensional vibrational potential energy surface (PES) which nicely fits all of the assigned puckering and flapping levels. The PES has a barrier of 488 cm−1 as compared to a previously reported value of 1979 cm−1, which was based on a one-dimensional analysis and earlier assignments. The dihedral angle of puckering is ±30°. Fluorescence excitation spectra of jet-cooled indan together with ultraviolet absorption spectra were used to assign the flapping and puckering levels in the S1(π,π*) electronic excited state. The PES for this state has a barrier of ...
37 citations