1998
DOI: 10.1021/ja972104o
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Conformational Choice, Hydrogen Bonding, and Rotation of the S1 ← S0 Electronic Transition Moment in 2-Phenylethyl Alcohol, 2-Phenylethylamine, and Their Water Clusters

Abstract: Laser-induced fluorescence and one- and two-color, mass- selected R2PI excitation spectra of the S1 ← S0 electronic transitions in 2-phenylethyl alcohol and 2-phenylethylamine have been recorded in a jet-cooled environment. Five conformers of 2-phenylethyl alcohol and four of 2-phenylethylamine have been identified, together with a number of 1:1 hydrated water clusters. The fifth origin band in the excitation spectrum of 2-phenylethylamine has been reassigned to a water cluster, primarily on the basis of its i… Show more

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Cited by 121 publications
(253 citation statements)
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“…The conformational structure of PEA has been further studied by Godfrey et al 3 using microwave spectroscopy and ab initio calculation at the HF/6-31G** and MP2/6-31G** levels. The two gauche conformers B and C and the two anti conformers A and D assigned by Levy et al 2 correspond to the II, III, IV, and V conformer structures identified by Godfrey et al 3 Recent work by Dickinson et al, 5 using laser-induced fluorescence and mass-resolved excitation spectroscopies and ab initio calculations, is also consistent with these results.…”
Section: Introductionsupporting
confidence: 66%
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“…The conformational structure of PEA has been further studied by Godfrey et al 3 using microwave spectroscopy and ab initio calculation at the HF/6-31G** and MP2/6-31G** levels. The two gauche conformers B and C and the two anti conformers A and D assigned by Levy et al 2 correspond to the II, III, IV, and V conformer structures identified by Godfrey et al 3 Recent work by Dickinson et al, 5 using laser-induced fluorescence and mass-resolved excitation spectroscopies and ab initio calculations, is also consistent with these results.…”
Section: Introductionsupporting
confidence: 66%
“…The geometries of PEA conformers are optimized at the MP2/ 6-311++G** level with relaxation of all coordinates. The geometries calculated for the five (A-E) conformers are not significantly different from those presented in previous work 2,5,6. …”
contrasting
confidence: 57%
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“…[18,19] In addition, it can play an important role in stabilizing specific conformations of af lexible solute molecule, as observedf or some neutral aromatic amines such as tryptamine and PEA. [20][21][22][23][24][25][26] Rotational spectroscopy,i onization-loss stimulated Raman,l aser-induced fluorescence, and multiphoton ionization experimentso ft he PEA monohydrate (PEA-H 2 O) have revealed the hydration-induced locking of the PEA conformation, [15,23,24,27,28] which is also observed for the related tryptamine-H 2 Oc omplex by UV spectroscopy at the level of rotational resolution. [21] The four PEA conformers that were detectedi nasupersonic beam and which differ by the orientation of the ethylamino side chain collapse into one single structure in which the H 2 Om olecule, the Ha tom of which is directedt oward the lone pair of the N atom of PEA, locks the side chain conformation into afavorable NH···p configuration.…”
Section: Introductionmentioning
confidence: 87%
“…Therefore, it is of paramount importance to know not only the most favorable conformations of the bare biomolecules 1-13 but also their conformational preferences in the presence of other species. 2,3,12,14,15 In the case of the bare 2-phenylethanol, recent spectroscopic measurements and theoretical calculations 3,5,7,11,15 indicate that its most favored conformation in the electronic ground state corresponds to a gauche geometry. The primary factor that stabilizes this conformeric structure is a nonclassical -hydrogen bonding of the terminal alcoholic group of the side chain with the aromatic ring.…”
Section: Introductionmentioning
confidence: 99%