Search results for " Crystal structure"

Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory

2019

Conformational propensities of N-t-butoxycarbonyl-glycine-(E/Z)-dehydrophenylalanine N′-methylamides (Boc-Gly-(E/Z)-ΔPhe-NHMe) in chloroform were investigated by NMR and IR techniques. The low-temperature crystal structure of the E isomer was determined by single crystal X-ray diffraction and the experimental data were elaborated by theoretical calculations using DFT (B3LYP, M06-2X) and MP2 approaches. The β-turn tendencies for both isomers were determined in the gas phase and in the presence of solvent. The obtained results reveal that the configuration of ΔPhe residue significantly affects the conformations of the studied dehydropeptides. The tendency to adopt β-turn conformations is sign…

How is the inner circadian clock controlled by interactive clock proteins?

2015

AbstractMost internationally travelled researchers will have encountered jetlag. If not, working odd hours makes most of us feel somehow dysfunctional. How can all this be linked to circadian rhythms and circadian clocks? In this review, we define circadian clocks, their composition and underlying molecular mechanisms. We describe and discuss recent crystal structures of Drosophila and mammalian core clock components and the enormous impact they had on the understanding of circadian clock mechanisms. Finally, we highlight the importance of circadian clocks for the daily regulation of human/mammalian physiology and show connections to overall fitness, health and disease.

High-pressure optical absorption in InN: Electron density dependence in the wurtzite phase and reevaluation of the indirect band gap of rocksalt InN

2012

We report on high-pressure optical absorption measurements on InN epilayers with a range of free-electron concentrations (5×1017–1.6×1019 cm−3) to investigate the effect of free carriers on the pressure coefficient of the optical band gap of wurtzite InN. With increasing carrier concentration, we observe a decrease of the absolute value of the optical band gap pressure coefficient of wurtzite InN. An analysis of our data based on the k·p model allows us to obtain a pressure coefficient of 32 meV/GPa for the fundamental band gap of intrinsic wurtzite InN. Optical absorption measurements on a 5.7-μm-thick InN epilayer at pressures above the wurtzite-to-rocksalt transition have allowed us to o…

SYNTHESIS AND CHARACTERISATION OF NEW AZOLE BUILDING BLOCKS FOR FUNCTIONAL IONIC SYSTEMS

The synthesis of a series of 27 salts based on 5-(4-(alkyloxy)phenyl)-1,4-dimethyl-3-(perfluoroalkyl)-1,2,4-triazol-4-ium structures, differing in the length of the alkyl and perfluoroalkyl chains, as well as in the counter ions is reported. Some properties of this new family of salts as perspective liquid-crystalline ionic liquids (LC-ILs) are described and the influence of the varying moieties in the modulation of the properties is discussed.

High-pressure lattice dynamics in wurtzite and rocksalt indium nitride investigated by means of Raman spectroscopy

2013

We present an experimental and theoretical lattice-dynamical study of InN at high hydrostatic pressures. We perform Raman scattering measurements on five InN epilayers, with different residual strain and free electron concentrations. The experimental results are analyzed in terms of ab initio lattice-dynamical calculations on both wurtzite InN (w-InN) and rocksalt InN (rs-InN) as a function of pressure. Experimental and theoretical pressure coefficients of the optical modes in w-InN are compared, and the role of residual strain on the measured pressure coefficients is analyzed. In the case of the LO band, we analyze and discuss its pressure behavior considering the double-resonance mechanis…

Molecular and crystal structure of Ac-(Z)-ΔAbu-NMe2 and Ac-DL-Abu-NMe2 as compared to those of related molecules

2004

Abstract The molecular and crystal structures of two homologous amino acid derivatives: N-acetyl-α,β-dehydro-butyrine N´,N´-dimethylamide (1) and N-acetyl-DL-butyrine N´,N´-dimethylamide (2), have been determined by X-ray crystallography. Similar solid-state association of both compounds is observed; despite different molecular conformation, they form centrosymmetric dimers linked by the intermolecular N–H…O hydrogen bonds. The conformation of two crystallographically independent molecules of 1 [with torsion angles ϕ, ψ, χ 1 ≈ (–47°, 130°, 3°), respectively] is also characteristic of other related diamides – ΔAla, ΔPhe and ΔLeu – previously studied in the solid state. To analyse whether thi…

Temperature dependence of the E2h phonon mode of wurtzite GaN/AlN quantum dots

2008

Raman scattering has been used to study the temperature dependence of the frequency and linewidth of the E2h phonon mode of GaN/AlN quantum dot stacks grown on 6H-SiC. The evolution of the nonpolar phonon mode was analyzed in the temperature range from 80 to 655 K for both quantum dots and barrier materials. The experimental results are interpreted by comparison with a model that takes into account symmetric phonon decay and the different thermal expansions of the constituents of the heterostructure. We find a small increase in the anharmonic parameters of the phonon modes in the heterostructure with respect to bulk. jorbumar@alumni.uv.es Alberto.Garcia@uv.es Ana.Cros@uv.es

InN thin film lattice dynamics by grazing incidence inelastic x-ray scattering.

2011

Achieving comprehensive information on thin film lattice dynamics so far has eluded well established spectroscopic techniques. We demonstrate here the novel application of grazing incidence inelastic x-ray scattering combined with ab initio calculations to determine the complete elastic stiffness tensor, the acoustic and low-energy optic phonon dispersion relations of thin wurtzite indium nitride films. Indium nitride is an especially relevant example, due to the technological interest for optoelectronic and solar cell applications in combination with other group III nitrides.

LDA+Uand tight-binding electronic structure of InN nanowires

2013

In this paper we employ a combined ab initio and tight-binding approach to obtain the electronic and optical properties of hydrogenated Indium nitride InN nanowires. We first discuss InN band structure for the wurtzite structure calculated at the LDA+U level and use this information to extract the parameters needed for an empirical tight-binging implementation. These parameters are then employed to calculate the electronic and optical properties of InN nanowires in a diameter range that would not be affordable by ab initio techniques. The reliability of the large nanowires results is assessed by explicitly comparing the electronic structure of a small diameter wire studied both at LDA+U and…

Ionic liquid crystals based on 3-perfluoalkyl-1,2,4-triazol-4-ium salts

2016

Liquid-crystalline ionic liquids (LC-ILs) are a class of organic materials that of great current interest: they are defined as organic salts that possess the properties of two interesting kinds of material – ionic liquids (ILs) and liquid crystals (LCs). LC-ILs combine many interesting features of ILs (e.g. low volatility and the ability to dissolve solutes with a range of polarities) as well as many attractive properties of LCs (e.g. their intrinsic order and anisotropy). This provides unique opportunities that can be exploited in many different fields, for example their use as solvents for extraction processes as well as electrolytes for batteries, fuel cells, and dye-sensitised solar cel…