On the ν₁/2 ν₂ Resonance in the Complex of Carbon Dioxide with Dimethyl Ether

Abstract

Infrared and Raman spectra of solutions in liquid argon and krypton containing dimethyl ether or its fully deuterated isotopomer and (12)CO(2) or (13)CO(2) are investigated. The spectra lead to new data on the nu(1) (CO(2) )/2 nu(2) (CO(2) ) resonances appearing in the complex of CO(2) with the ether. The experimental data, and their interpretation, is supported by MP2/6-311++G(2d,2p) calculations of the cubic and quartic force constants and of the first and higher order dipole moment derivatives required for the modelling of the Fermi and Darling-Dennison resonances observed.

Tuning the Halogen/Hydrogen Bond Competition: A Spectroscopic and Conceptual DFT Study of Some Model Complexes Involving CHF2I

“…The full widths at half height of the most intense Ne lines studied, typically varied between 0.5 and 0.6 cm −1 . The experimental set‐up, which includes a liquid cell equipped with four quartz windows at right angles, and the filling procedures have also been described before 28…”

“…The experimental set-up, which includes a liquid cell equipped with four quartz windows at right angles, and the filling procedures have also been described before. [28] Computational details Equilibrium geometries and harmonic vibrational frequencies of monomers and complexes were obtained from ab initio calculations at the MP2/aug-cc-pVDZ(-PP) level. During all calculations performed using Gaussian 09, [29] counterpoise corrections for basis set superposition errors (BSSE) were included using the standard routine.…”

Exploring the C-X…π Halogen Bonding Motif: An Infrared and Raman Study of the Complexes of CF3X (X = Cl, Br and I) with the Aromatic Model Compounds Benzene and Toluene

“…The spectra were recorded using the 514.5 nm line of a Spectra-Physics argon ion laser, 2017-Ar S/N 1665, with the power of the incident laser beam set to 0.8 W. Frequencies were calibrated using Ne emission lines and are expected to be accurate to 0.5 cm . The experimental set-up, which includes a liquid cell equipped with four quartz windows at right angles, and the filling procedures have been described in detail before [33].…”

Conformational and structural studies of n‐propylamine from temperature dependent Raman and far infrared spectra of xenon solutions and ab initio calculations

“…The wavenumbers were calibrated using Neon emission lines, and depending on the setup used, are expected to be accurate within 0.4 cm –1 . The experimental set‐up used to investigate the solutions has been described before . A home‐built liquid cell equipped with four quartz windows at right angles was used to record the spectra.…”