Solid state 1H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotation. X Wang, F B Mallory, C W Mallory, H R Odhner,* and P A Beckmann 2014 J Chem Phys 140 194304 1-15.Solid state 1H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotation We report ab initio density functional theory electronic structure calculations of rotational barriers for t-butyl groups and their constituent methyl groups both in the isolated molecules and in central molecules in clusters built from the X-ray structure in four t-butyl aromatic compounds. The X-ray structures have been reported previously. We also report and interpret the temperature dependence of the solid state 1 H nuclear magnetic resonance spin-lattice relaxation rate at 8.50, 22.5, and 53.0 MHz in one of the four compounds. Such experiments for the other three have been reported previously. We compare the computed barriers for methyl group and t-butyl group rotation in a central target molecule in the cluster with the activation energies determined from fitting the 1 H NMR spin-lattice relaxation data. We formulate a dynamical model for the superposition of t-butyl group rotation and the rotation of the t-butyl group's constituent methyl groups. The four compounds are 2,7-di-tbutylpyrene, 1,4-di-t-butylbenzene, 2,6-di-t-butylnaphthalene, and 3-t-butylchrysene. We comment on the unusual ground state orientation of the t-butyl groups in the crystal of the pyrene and we comment on the unusually high rotational barrier of these t-butyl groups. © 2014 AIP Publishing LLC. [http://dx

Spectral shifts of the emission lines of Erbium ions in Lithium Niobate are used to determine the build-up of intrinsic electric fields under intense light irradiation. The observed spectral shifts can be translated into internal electric fields through a calibration using applied external fields. The studies show that a substantial field can be created locally (up to 150kV/mm) with observed occasional electric breakthroughs that have a corresponding field strength of up to 35kV/mm. In addition, a modification of some Erbium incorporation sites is observed suggesting its relationship with a defect that can by photo-ionized, such as Fe 2+ /Fe 3+ .