Raman optical activity. Computation of circular intensity differentials for bromochlorofluoromethane

Prasad, P. L.; Burow, D. F.

doi:10.1021/ja00498a005

Cited by 26 publications

(8 citation statements)

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“…[51] In addition, CDBrClF has been investigated together with CHBrClF in the fundamental region at lower resolution. [52][53][54] Studies of its vibrational circular dichroism [55] and its Raman optical activity [56] have been reported. This molecule has also been investigated to study the effects of coupled anharmonic vibrations on molecular parity violation.…”

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confidence: 99%

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

Albert

Qüack

2007

ChemPhysChem

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The analysis of selected rovibrationally resolved infrared spectra of some relatively heavy and large polyatomic molecules is reviewed. A short historical summary of the development of high resolution interferometric Fourier transform infrared (FTIR) spectrometers is given and the possibilities of the currently most highly resolving FTIR spectrometer, which is commercially available in the Bruker IFS 125 series, are discussed. The computational tools necessary to analyse FTIR spectra are described briefly. As examples of rovibrational analysis the spectra of three selected molecules CHCl(2)F, CDBrClF, and pyridine (C(5)H(5)N) are discussed. The spectrum of CHCl(2)F, a fluorochlorohydrocarbon, is of interest for a better understanding of the chemistry of the Earth's atmosphere. CDBrClF is a chiral molecule and therefore the analysis of its rovibrational spectra provides the basis for carrying out further experiments towards the detection of molecular parity violation. The analysis of the pyridine FTIR spectra illustrates the potential of the new generation of FTIR spectrometers in the study of spectra and rovibrational dynamics of aromatic systems and molecules of potential biological interest.

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confidence: 99%

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

Albert

Qüack

2007

ChemPhysChem

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“…In addition, CDBrClF has been investigated together with CHBrClF in the fundamental region at lower resolution (Diem and Burow 1976, 1977, Diem et al 1978. Studies of its vibrational circular dichroism (Marcott et al 1977) and its Raman optical activity (Prasad and Burow 1979) have been reported. This molecule has also been investigated to study the effects of coupled anharmonic vibrations on molecular parity violation (Quack and Stohner 2003).…”

Section: Overview Of the Articlementioning

confidence: 99%

High‐Resolution Fourier Transform Infrared Spectroscopy

Albert

Qüack

2011

Handbook of High‐resolution Spectroscopy

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Recent developments and applications of high‐resolution Fourier transform spectroscopy are reviewed. A short historical summary of the development of high‐resolution interferometric Fourier transform infrared (FTIR) spectrometers is given and the possibilities of the currently most highly resolving FTIR spectrometers, including a current prototype built for the Zürich group at the Swiss Light Source SLS as a synchrotron light source, are discussed. A short description of the principles of FTIR spectroscopy is given and the resolution of current spectrometers is illustrated by FTIR spectra of CO, CO 2 OCS, N 2 O, CS 2 , and CH 4 and its isotopomers. The computational tools necessary to analyze FTIR spectra are described briefly. As examples of rovibrational analysis of more complex spectra, selected molecules CHCl 2 F, CDBrClF, pyridine (C 6 H 5 N) and pyrimidine (C 4 H 4 N 2 ), and naphthalene (C 10 H 8 ) are discussed. The spectrum of CHCl 2 F, a fluorochlorocarbon, is of interest for a better understanding of the chemistry of the Earth's atmosphere. It also possesses an isotopically chiral isotopomer CH 35 Cl 37 ClF analyzed in natural abundance. CDBrClF is a chiral molecule and therefore the analysis of its rovibrational spectra provides the basis for carrying out further experiments toward the detection of molecular parity violation. The analyses of the pyridine, pyrimidine, and naphthalene FTIR spectra illustrate the potential of the new generation of FTIR spectrometers in the study of spectra and rovibrational dynamics of aromatic systems and molecules of potential biological interest. In particular, naphthalene is a prototype molecule useful in gaining an understanding of the unidentified infrared bands (UIBs) detected in several interstellar objects.

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“…Furthermore, a reliable force field has been published [30], work has been done on the bond polarizability derivatives of various halogenated alkanes [11,31,32] and the molecule has already been the subject of several detailed theoretical studies of both the infrared [33] and Raman [3,4] vibrational optical activity. Unfortunately the molecule is difficult to resolve and no reliable vibrational optical activity spectra have been published.…”

Section: Application To (R)-(+) Bromochlorofluoromethanementioning

confidence: 99%

“…Consequently, much effort has been directed to the development of general theories, based on a full normal coordinate analysis, which can compute the sign and magnitude of the vibrational optical activity in every normal mode. In the Raman case several such calculations, based on an atom dipole interaction theory have been published [3][4][5][6][7], and a localized molecular orbital theory has been mooted [8]. Here we present an alternative calculational method based on the bond polarizability theory of Raman intensities.…”

Section: Introductionmentioning

confidence: 99%