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101.
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Dr. Sunewang R. Wang Dr. Merle Arrowsmith Julian Böhnke Prof. Dr. Holger Braunschweig Dr. Theresa Dellermann Dr. Rian D. Dewhurst Hauke Kelch Dr. Ivo Krummenacher James D. Mattock Jonas H. Müssig Torsten Thiess Dr. Alfredo Vargas Dr. Jiji Zhang 《Angewandte Chemie (International ed. in English)》2017,56(27):8009-8013
The diborene 1 was synthesized by reduction of a mixture of 1,2-di-9-anthryl-1,2-dibromodiborane(4) ( 6 ) and trimethylphosphine with potassium graphite. The X-ray structure of 1 shows the two anthryl rings to be parallel and their π(C14) systems perpendicular to the diborene π(B=B) system. This twisted conformation allows for intercalation of the relatively high-lying π(B=B) orbital and the low-lying π* orbital of the anthryl moiety with no significant conjugation, resulting in a small HOMO–LUMO gap (HLG) and ultimately a C−H borylation of the anthryl unit. The HLG of 1 was estimated to be 1.57 eV from the onset of the long wavelength band in its UV/Vis absorption spectrum (THF, λonset=788 nm). The oxidation of 1 with elemental selenium afforded diboraselenirane 8 in quantitative yield. By oxidative abstraction of one phosphine ligand by another equivalent of elemental selenium, the B−B and C1−H bonds of 8 were cleaved to give the cyclic 1,9-diborylanthracene 9 . 相似文献
103.
Dr. Chen Xue Shu Wang Prof. Dr. Wen-Long Liu Prof. Dr. Xiao-Ming Ren 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(20):5280-5287
A direct band gap 2D corrugated layer lead chloride hybrid, [(CH3)4N]4Pb3Cl10 ( 1 ), shows analogous topology to the {Mg3F104−}∞ layer in Cs4Mg3F10, and with the (CH3)4N+ cations locating in the inorganic layer voids and between the interlayers. Two reversible structural phase transitions occur in 1 at 225/210 K and 328/325 K upon heating/cooling, respectively. On going from the low- to intermediate-temperature phase, the space group changes from P21/c to Cmca, and the crystallographic axis perpendicular to the layers is doubled with the order–disorder transformation of (CH3)4N + cations between the interlayers. The intermediate- and high-temperature phases are isomorphic with similar cell parameters and packing structure; their main difference concerns the disorder degree of the (CH3)4N + cations between the interlayers. The two-step structural phase transitions lead to dielectric anomalies around the corresponding Tc. Interestingly, 1 shows multiband emission, originating from the recombination of exciton and emission of defects. Moreover, 1 exhibits divergent thermochromic luminescent features around the Tc on the intermediate to low temperature transition. 相似文献
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In this work, we performed first principles calculations based on self-consistent charge density functional tight-binding to investigate different mechanisms of band gap tuning of silicene. We optimized structures of silicene sheet, functionalized silicene with H, CH3 and F groups and nanoribbons with the edge of zigzag and armchair. Then we calculated electronic properties of silicene, functionalized silicene under uniaxial elastic strain, silicene nanoribbons and silicene under external electrical fields. It is found that the bond length and buckling value for relaxed silicene is agreeable with experimental and other theoretical values. Our results show that the band gap opens by functionalization of silicene. Also, we found that the direct band gap at K point for silicene changed to the direct band gap at the gamma point. Also, the functionalized silicene band gap decrease with increasing of the strain. For all sizes of the zigzag silicene nanoribbons, the band gap is near zero, while an oscillating decay occurs for the band gap of the armchair nanoribbons with increasing the nanoribbons width. At finally, it can be seen that the external electric field can open the band gap of silicene. We found that by increasing the electric field magnitude the band gap increases. 相似文献
106.
N. Sharadhi S. Vimala K. Nurjahan B. N. Veerabhadraswamy C. V. Yelamaggad 《Liquid crystals》2020,47(2):211-218
ABSTRACT Blue phase liquid crystals are soft 3D photonic crystals in which the liquid crystal molecules self-assemble to form a cubic structure with lattice spacing of a few hundred nanometers resulting in selective reflection of colours in the visible spectrum. The corresponding wavelength or the ‘photonic band gap’ can be tuned using various external stimuli such as thermal, electric, magnetic and optical fields. Here, we report efficient tuning of photonic band gap by utilising the combination of electric and optical fields in a blue phase liquid crystalline system. The studies indicate that the chirality of the medium has a direct bearing on the direction of the wavelength shift and the extent of the photonic band gap tunability. More importantly, the synergistic effect of the two fields helps in reversible tuning of the band gap. 相似文献
107.
The electronic (energy gap and work function) as well as electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of the first-row transition metals decorated C24N24 cavernous nitride fullerene were explored using DFT calculations. The transition metals are decorated at N4 cavity of C24N24 fullerene. According to our spin polarized computations, the most stable spin state monotonically increases to sextet for Mn@C24N24 and thereafter dropped off gradually to singlet state for Zn@C24N24 system. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values up to 63% and 21% of bare C24N24, respectively. As can be seen, when the Sc and Ti metals are located above the N4 cavity of fullerene, systems of enhanced static hyperpolarizabilities (β0) are delivered. These findings might provide an effective strategy to design high performance eletcro-optical materials based on carbon- nitride fullerene. 相似文献
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《Mendeleev Communications》2020,30(5):666-668
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