Experimental and quantum-theoretical investigation of the circular dichroism spectrum of R-methyloxirane

Carnell, M.; Peyerimhoff, Sigrid D.; Breest, A.; Gödderz, K.H.; Ochmann, P.; Hormes, J.

doi:10.1016/0009-2614(91)85153-n

Cited by 61 publications

(54 citation statements)

References 8 publications

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“…In our calculation the lowest unoccupied orbitals have an diffuse, Rydberg-like character, swave for the lower and p-wave for the upper, as in previous calculations [15,35]. The HOMO is localized in the vicinity of the oxygen atom, and the measured absorption strength seen at 7.1 and 7.7 eV is attributed to the excitation of a HOMO electron to the diffuse states.…”

Section: R-methyloxiranesupporting

confidence: 68%

“…[15] gave a result within the experimental range for the p-multiplet but too small (by a factor of 2) for the s-transition. Thus we find that the TDLDA has a somewhat poorer accuracy in this case.…”

Section: R-methyloxiranementioning

confidence: 76%

“…For example, Carnell et al [15] present a good description of the circular dichroism of excited states of R-methyloxirane using a standard Gaussian representation of the wave function. The optical rotatory power is a much more difficult observable, since the whole spectrum contributes.…”

Section: Introductionmentioning

confidence: 99%

“…After presenting our calculational method, we report our exploratory study on optical activities of two chiral molecules: R-methyloxirane, a simple 10-atom molecule with known chiroptical properties up to the first few excited states [15,18,19], and C 76 , a fullerene with very large optical rotatory power and significant circular dichroism in the visible and UV [20].…”

Section: Introductionmentioning

confidence: 99%

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Application of the time-dependent local density approximation to optical activity

1999

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As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules.The theory automatically satisfies sum rules and the Kramers-Kronig relation between circular dichroism and optical rotatory power. We find that the theory describes the measured circular dichroism of the lowest states in methyloxirane with an accuracy of about a factor of two. In the chiral fullerene C 76 the TDLDA provides a consistent description of the optical absorption spectrum, the circular dichroism spectrum, and the optical rotatory power, except for an overall shift of the theoretical spectrum. *

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Section: R-methyloxiranesupporting

confidence: 68%

Section: R-methyloxiranementioning

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Application of the time-dependent local density approximation to optical activity

1999

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“…34, 52, and [89][90][91][92][93][94][95]. Nevertheless, to the best of our knowledge, no computational study of the Raman spectrum of its liquid phase has been published yet.…”

Section: Parameter Dependence Of the Raman Spectramentioning

confidence: 99%

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Luber

Iannuzzi

Hutter

2014

The Journal of Chemical Physics

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We describe the calculation of Raman spectra for periodic systems via ab initio molecular dynamics (AIMD) utilizing the Gaussian and plane wave method in the program package CP2K. The electric-dipole–electric-dipole polarizability tensor has been implemented for an arbitrary shape of the simulation cell. In addition, a computationally efficient approach for its decomposition into local contributions is presented. As an example for the application of computational Raman spectroscopy to liquids, the Raman spectra of S-methyloxirane in the liquid phase have been calculated together with Raman spectra obtained from static calculations employing the double-harmonic approximation. The comparison to experimental data illustrates that a very good agreement between experiment and simulated spectra can be obtained employing AIMD, which takes into account anharmonicities and dynamical effects at ambient conditions.

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Spectroscopy: Computational Methods

Peyerimhoff

1998

Encyclopedia of Computational Chemistry

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Experimental and quantum-theoretical investigation of the circular dichroism spectrum of R-methyloxirane

Cited by 61 publications

References 8 publications

Application of the time-dependent local density approximation to optical activity

Application of the time-dependent local density approximation to optical activity

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Spectroscopy: Computational Methods

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