Journal ArticleDOI
Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of 3-methyl-3-butenenitrile
TLDR
In this article, a complete vibrational assignment is proposed for the cis conformer based on infrared band contours, relative intensities, depolarization ratios and group frequencies, which is supported by normal coordinate calculations utilizing ab initio force constants.About:
This article is published in Journal of Molecular Structure.The article was published on 2006-03-20. It has received 9 citations till now. The article focuses on the topics: Ab initio & Ab initio quantum chemistry methods.read more
Citations
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Metal-organic magnets with large coercivity and ordering temperatures up to 242°C
Panagiota S. Perlepe,Itziar Oyarzabal,Itziar Oyarzabal,Aaron Mailman,Morgane Yquel,M.S. Platunov,Iurii Dovgaliuk,Mathieu Rouzières,Philippe Négrier,Denise Mondieig,Elizaveta A. Suturina,Marie-Anne Dourges,Sébastien Bonhommeau,Rebecca A. Musgrave,Kasper S. Pedersen,Kasper S. Pedersen,Dmitry Chernyshov,Fabrice Wilhelm,Andrei Rogalev,Corine Mathonière,Rodolphe Clérac +20 more
TL;DR: It is reported that chemical reduction of a low-density chromium-pyrazine network produces a magnet that remains stable above 200°C and resists demagnetization with 7500-oersted coercivity at room temperature.
Journal ArticleDOI
Vibrational study of [(CH3)4N]2Cu0.5Zn0.5Cl4.
TL;DR: The infrared and Raman spectra of polycrystalline samples have been investigated at room temperature and the assignment of the observed bands is discussed.
Journal ArticleDOI
Ferroelectric properties of the [N(CH3)4]2CoCl2Br2 compound
TL;DR: In this article, the authors reported synthesis, X-ray powder and Raman description for [N(CH 3 ) 4 ] 2 CoCl 2 Br 2 compound, and the dielectric spectra were measured in the frequency range 10 −1 −10 6 ǫ and temperature interval from 200 to 305 K.
Journal ArticleDOI
Electrical characterization of the [N(CH3)4][N(C2H5)4]ZnCl4 compound
TL;DR: In this article, the [N(CH3)4][N(C2H5)4]ZnCl4 compound has been synthesized by a solution-based chemical method.
Journal ArticleDOI
Hydrogenated amorphous carbon nitride with controlled hydrogen density — Structural analysis and electric field emission property
TL;DR: In this paper, hydrogenated amorphous carbon nitride films were prepared by using the electron cyclotron resonance (ECR) plasma chemical vapor deposition (CVD) of mixed gases of He, BrCN, and H 2 O. The films were coated onto Al-doped ZnO (ZnO:Al) single crystal whiskers to manufacture cold cathode devices.
References
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Journal ArticleDOI
Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
TL;DR: In this article, it is suggested that force constants should be calculated by differentiating the forces numerically, which is numerically more accurate and requires less computation than the customary one of differentiating energy numerically twice.
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Ab initio vibrational Raman and Raman optical activity spectra
TL;DR: In this paper, an ab initio method for vibrational Raman optical activity (VROA) spectral predictions is presented, and further developments that are desired for routine VROA predictions are pointed out.
Journal ArticleDOI
Analytic Raman intensities from molecular electronic wave functions
TL;DR: An analytic method for the evaluation of Ramanintensities from closed−shell self-consistent field wave functions is presented in this article, where predictioinsf or ethylenemolecule are also reported.
Journal ArticleDOI
Variable Temperature Sample Holder for Raman Spectroscopy
Foil A. Miller,Brian M. Harney +1 more
TL;DR: In this article, a sample holder for laser Raman spectroscopy of liquids and powders at any temperature between −196° and +200°C was described, which was designed for the Spex Ramalog system, which uses 90° viewing.