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High-Resolution Absorption and Electronic Circular Dichroism Spectra of (R)-(+)-1-Phenylethanol. Confident Interpretation Based on the Synergy between Experiments and Computations
- Source :
- ChemPhysChem, 19 (2018): 715–723. doi:10.1002/cphc.201701254, info:cnr-pdr/source/autori:Santoro F.; Mortaheb F.; Lepelmeier J.; Boesl U.; Heiz U.; Kartouzian A./titolo:High-Resolution Absorption and Electronic Circular Dichroism Spectra of (R)-(+)-1-Phenylethanol. Confident Interpretation Based on the Synergy between Experiments and Computations/doi:10.1002%2Fcphc.201701254/rivista:ChemPhysChem (Print)/anno:2018/pagina_da:715/pagina_a:723/intervallo_pagine:715–723/volume:19
- Publication Year :
- 2018
- Publisher :
- Wiley-VCH-Verl., Weinheim , Germania, 2018.
-
Abstract
- Using density functional theory and its time-dependent extension for excited states, the S0 →S1 high-resolution vibronic absorption and electronic circular dichroism spectra of (R)-(+)-1-phenylethanol are computed and compared to experimental spectra measured in jet-cooled conditions in the region within 1000 cm-1 of the 0-0 transition. The agreement between theory and computation is satisfactory and allows a confident assignment of several experimental bands in terms of fundamentals of different modes. Cases are documented for which the analysis of optical anisotropy factors, owing to their signed nature, remarkably enhances the possibility of a robust assignment of the experimental absorption bands. Computational analysis shows that the experimental spectra are dominated by Herzberg-Teller contributions and that the electronic circular dichroism spectrum and the anisotropy factors are also strongly modulated by the effect of Duschinsky mixings.
- Subjects :
- Physics
Circular dichroism
010304 chemical physics
high-resolution spectra
Computation
vibronic calculations
010402 general chemistry
01 natural sciences
Molecular physics
Atomic and Molecular Physics, and Optics
Spectral line
0104 chemical sciences
symbols.namesake
Franck–Condon principle
Excited state
0103 physical sciences
symbols
Density functional theory
Herzberg-Teller theory
optical anisotropy factors
Physical and Theoretical Chemistry
Anisotropy
Absorption (electromagnetic radiation)
Franck-Condon principle
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- ChemPhysChem, 19 (2018): 715–723. doi:10.1002/cphc.201701254, info:cnr-pdr/source/autori:Santoro F.; Mortaheb F.; Lepelmeier J.; Boesl U.; Heiz U.; Kartouzian A./titolo:High-Resolution Absorption and Electronic Circular Dichroism Spectra of (R)-(+)-1-Phenylethanol. Confident Interpretation Based on the Synergy between Experiments and Computations/doi:10.1002%2Fcphc.201701254/rivista:ChemPhysChem (Print)/anno:2018/pagina_da:715/pagina_a:723/intervallo_pagine:715–723/volume:19
- Accession number :
- edsair.doi.dedup.....a3b3a790cec8f4a6b0309e1a05f7208a
- Full Text :
- https://doi.org/10.1002/cphc.201701254