✍ Scribed by M. Trzebiatowska-Gusowska; K. Piela; T. Misiaszek; M. M. Szostak; J. Baran
No coin nor oath required. For personal study only.
Polarized Fourier transform‐infrared (FT‐IR) reflectance spectra and powder Raman spectra have been measured for 1,3‐dinitrobenzene crystal in order to revise the assignments of bands by means of the oriented gas model reinforced with quantum chemical [density functional theory (DFT)] calculations. Longitudinal optical/transverse optical (LO‐TO) splitting of some bands is observed indicating medium strong, long‐range, dipole–dipole interactions. The analysis of overtones in the polarized FT‐NIR spectra has allowed us to estimate the anharmonicity of vibrations in the crystal. The molecular motions of the nitro groups are analyzed on the basis of temperature‐dependent polycrystalline IR spectra. Based on the values of the energy difference (Δν~el~) between the forbidden A~1g~→B~2u~ transition in the benzene molecule in the gas phase and the first electronic transition in 1,3‐dinitrobenzene, it has been concluded that the intermolecular interactions are medium strong. The nitro group interactions are proposed to play the main role in the optical nonlinearity. Copyright © 2010 John Wiley & Sons, Ltd.
📜 SIMILAR VOLUMES
## Abstract The synthesis of five new dihalogen/interhalogen charge transfer adducts featuring cyano and nitro functionalized 1,3‐dithiole‐2‐thiones have been prepared and characterized by x‐ray crystallography. The structures feature a complex series of intermolecular close contacts between hetero
The crystal structure of 1-deoxy-l-nitro-n-altritol (1 ; C 7 H 13 N0 7 ; space group P21) was resolved to a final conventional residual factor of R 0 .081. The molecules showed a sickle conformation in which a 1,3-parallel interaction (C//O) between C-6 and 0-3 is tolerated, thus avoiding a 1,3-para