2008
DOI: 10.1063/1.2907727
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Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone

Abstract: One- and two-photon circular dichroism spectra of R-(+)-3-methyl-cyclopentanone, a system that has been the subject of recent experimental studies of (2+1) resonance-enhanced multiphoton ionization circular dichroism, have been calculated with an origin-invariant density functional theory approximation in the region of the lowest electronic excited states, both for the gas phase and for a selection of solvents. A polarizable continuum model is used in the calculations performed on the solvated system. Two low-… Show more

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Cited by 50 publications
(124 citation statements)
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“…The quest for stereo-selective synthesis has stimulated considerable interest in attempts to either separate or transform enantiomers by means of laser excitation employing different kinds of circular polarization. [6,7] Furthermore, CD effects are not limited to the linear regime, as measurements of two-and multiphoton CD effects have been the topic of experimental [8] and theoretical [9,10] reports as well. Recently, CD measurements have been combined with laser mass spectrometry utilizing multi-photon ionization.…”
Section: Introductionmentioning
confidence: 98%
See 1 more Smart Citation
“…The quest for stereo-selective synthesis has stimulated considerable interest in attempts to either separate or transform enantiomers by means of laser excitation employing different kinds of circular polarization. [6,7] Furthermore, CD effects are not limited to the linear regime, as measurements of two-and multiphoton CD effects have been the topic of experimental [8] and theoretical [9,10] reports as well. Recently, CD measurements have been combined with laser mass spectrometry utilizing multi-photon ionization.…”
Section: Introductionmentioning
confidence: 98%
“…[16] In addition, the electronic energy levels of 3-MCP are well characterized [17,18] and have been extensively investigated-experimentally and theoretically-with regard to linear and nonlinear circular dichroism. [10][11][12][13] …”
Section: Introductionmentioning
confidence: 99%
“…culations carried out using DALTON 37 with the aug-ccpVDZ basis set, which was proven to perform adequately in one and two-photon absorption and circular dichroism studies in different organic compounds. [27][28][29][30]26,38 For 2-Naphtol we employed the geometry of one of the two naphthyl moieties of the (geometry optimized) structure of RBN, without further re-optimization, and carried out the calculation of the TPA cross section for the lowest twenty excited electronic states using again the aug-cc-pVDZ basis set.…”
Section: Theoretical Calculationsmentioning
confidence: 99%
“…Ignoring all terms higher than linear in ζ, we can write the product of the two expressions in Eqs. (6) and (7) according to…”
Section: A the Derivation Of The Two-photon Absorption Tensor Beyondmentioning
confidence: 99%
“…4 Both the first experimental realization of TPCD and the origin independent computational treatment led to a large amount of applications which take place in the interplay between theory and experiment. [5][6][7][8] Therefore, the study of Tinoco in 1975 remains fundamental for the theoretical treatment of this molecular property.…”
Section: Introductionmentioning
confidence: 99%