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71.
Chinmoy Biswas Prof. Venugopal Rao Soma Dr. Prabhakar Chetti Dr. Sai Santosh Kumar Raavi 《Chemphyschem》2021,22(24):2562-2572
An all-inclusive investigation of the ultrafast excited state relaxation dynamics of a triphenylmethane derivative molecule, New Fuchsine (NF), using a combined approach of density functional theory (DFT), femtosecond transient absorption spectroscopy (fs-TAS), and photoluminescence spectroscopy is presented in this work. The DFT calculations confirmed the formation of twisted molecular structure in the excited state of NF in ethanol solution with bond rotation of ≈86°. TAS measurements of NF solution exhibited ultrafast ground state-recovery pathway via a conical intersection confirming an ultrafast structural reorientation. On the contrary, TAS measurements of NF thin-film exhibited a longer excited-state lifetime suggesting a hindered molecular twisted state formed as an intermediate step. Photophysical kinetic models are proposed to globally fit the fs-TAS data establishing the twisted intramolecular charge transfer (TICT) state mediated ground state recovery for NF in solution and thin film, respectively. Temperature-dependent photoluminescence study of NF film provided a clear insight into the effect of rotational motion of phenyl rings in NF molecules over the TICT mediated emission. 相似文献
72.
Maurits Kuiper Manfred Speldrich Helmut Schilder Prof. Dr. Heiko Lueken 《无机化学与普通化学杂志》2012,638(10):1432-1436
Abstract. The magnetic behavior of the mononuclear nd1 systems MCp2Cl2 (M = V4+[3d1], Nb4+[4d1], Ta4+[5d1], space group P21/c, pseudosymmetry of the molecules C2v) deviates from pure single ion spin magnetism on account of ligand field effect (Hlf), spin‐orbit coupling (Hso), and intermolecular spin‐spin exchange interactions (Hex). For both VCp2Cl2 and NbCp2Cl2 excellent adaptations to the measured susceptibility data were obtained (2 K ≤ T ≤ 300 K) on the basis of spectroscopic data (lf, so) and cooperative metal–metal interactions (ex) of antiferromagnetic nature [molecular field model (mf)]. For TaCp2Cl2 experimental term structure data are not available. Therefore, Jørgensen's spectroscopical series (g‐factor of the central ion) was applied to extrapolate the data set for TaCp2Cl2. Hlf, Hso, and Hex (antiferromagnetic) increase in the order 3d1 → 4d1 → 5d1 leading, with rising atomic number of the metals, to a distinct enhancement of the magnetic anisotropy. At 4 K the μeff components μeff,y (oriented perpendicular to the cg–M–cg plane; “cg” = center of gravity of the Cp ring), μeff,z (oriented along the twofold pseudoaxis), and μeff,x are 1.73, 1.69, 1.68 (V), 1.73, 1.62, 1.59 (Nb), and 1.71, 1.59, 1.49 (Ta). While μeff,y is independent of T, both μeff,z and μeff,x decrease with decreasing T. 相似文献
73.
Importance of the Correlation between Width and Length in the Shape Analysis of Nanorods: Use of a 2D Size Plot To Probe Such a Correlation
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Prof. Clément Roux Dr. Céline Delmas Prof. Jean‐Daniel Marty Dr. Myrtil L. Kahn Dr. Christophe Mingotaud 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(35):12424-12429
Analysis of nanoparticle size through a simple 2D plot is proposed in order to extract the correlation between length and width in a collection or a mixture of anisotropic particles. Compared to the usual statistics on the length associated with a second and independent statistical analysis of the width, this simple plot easily points out the various types of nanoparticles and their (an)isotropy. For each class of nano‐objects, the relationship between width and length (i.e., the strong or weak correlations between these two parameters) may suggest information concerning the nucleation/growth processes. It allows one to follow the effect on the shape and size distribution of physical or chemical processes such as simple ripening. Various electron microscopy pictures from the literature or from the authors′ own syntheses are used as examples to demonstrate the efficiency and simplicity of the proposed 2D plot combined with a multivariate analysis. 相似文献
74.
针对裂隙岩体的力学参数选取问题,提出了一种两阶段评价方法.通过裂隙岩体力学参数的三维空间分布情况,评价其各向同性与各向异性状态,对两类情况采用不同的计算模型处理;采用Kolmogorov-Smirnov(K-S)检验法对力学参数的概率分布模型进行假设检验,对检验合格的试验数据分布进行置信区间选取,在给定的置信区间内获取计算参数.在某地下硐室工程中运用该方法进行了开挖模拟计算,计算位移与实测位移吻合较好. 相似文献
75.
A new type of phase-shifting interferometer was presented by rotating an azo-polymer film with photo-induced optical anisotropy in the light path of orthogonal polarization interferometry. By changing the angle of the optical axis of the azo-polymer film, four phase-shifted fringe patterns were obtained, from which phase difference between orthogonal polarized light could be calculated. The polarization states and the formation of the interferograms were analyzed theoretically using Jones matrix calculations and the experimental verification of the proposed method was also given. This method has a simple optical configuration which utilizes commercially available polarization devices and anisotropic azo-polymer film of low cost. The phase-shifting interferometer also demonstrates a new application of azo-polymer film. 相似文献
76.
77.
Based on quantum chemistry calculations combined with the Marcus–Hush electron transfer theory, we investigated the charge‐transport properties of oligothiophenes (nTs) and oligopyrroles (nPs) (n=6, 7, 8) as potential p‐ or n‐type organic semiconductor materials. The results of our calculations indicate that 1) the nPs show intrinsic hole mobilities as high as or even higher than those of nTs, and 2) the vertical ionization potentials (VIPs) of the nPs are about 0.6–0.7 eV smaller than the corresponding VIPs of the nTs. Based on their charge‐transport ability and hole‐injection efficiency, the nPs have potential as p‐type organic semiconducting materials. Furthermore, it was also found that the maximum values of the electron‐transfer mobility for the nTs are larger by one‐to‐two orders of magnitude than the corresponding maximum values of hole‐transfer mobility, which suggests that the nTs have the potential to be developed as promising n‐type organic semiconducting materials owing to their electron mobility. 相似文献
78.
Nicholas F. Chilton Russell P. Anderson Lincoln D. Turner Alessandro Soncini Keith S. Murray 《Journal of computational chemistry》2013,34(13):1164-1175
A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of d‐block and f‐block ions, is presented. The program can intuitively fit experimental data from multiple sources, such as magnetic and spectroscopic data, simultaneously. PHI is extensively parallelized and can operate under the symmetric multiprocessing, single process multiple data, or GPU paradigms using a threaded, MPI or GPU model, respectively. For a given problem PHI is been shown to be almost 12 times faster than the well‐known program MAGPACK, limited only by available hardware. © 2013 Wiley Periodicals, Inc. 相似文献
79.
Meili Duan Takeyasu Tasaka Hiroaki Okamoto Vladimir F. Petrov Shunsuke Takenaka 《Liquid crystals》2013,40(9):1195-1205
This paper describes the effect of substituent and ester linkage on smectic properties for some derivatives of 4-R -phenyl 4-(4-octyloxybenzoyloxy)benzoates (1), 4-octyloxyphenyl 4-(4-R-benzyloxy)benzoates (2), 4-(4-octyloxybenzoyloxy)phenyl 4- R -benzoates (3), and 4-R-phenyl 4-octyloxyphenyl terephthalates (4) where R = OCH3, CH3, OC8H17, C8H17, halogens, CF3, OCF3, CN, NO2, etc. The thermal properties are discussed in terms of the electrostatic nature of the substituents and the relative orientation of the ester groups with respect to both terminal substituents. The substituent effect on the layer structure of the smectic A phase is also examined by means of a small angle X-ray analysis. 相似文献
80.
Łukasz Szczuciński Stanisław Urban Katarzyna Garbat Marek Filipowicz Jerzy Dziaduszek 《Liquid crystals》2013,40(12):1706-1729
The synthesis, mesomorphic and physical properties of 14 homologous series of laterally fluorinated 4?-alkyl-4-isothiocyanatoterphenyls were described. Influence of the number of fluorine atoms and their position in the terphenyl core on the phase transition temperatures, nematic range, dielectric and optic anisotropy as well as bulk viscosity were discussed. The compounds with the most optimal properties for formulation of nematic mixtures were selected, and mixture examples with low viscosity and medium or high birefringence were presented. 相似文献