Spectroscopic Studies of a Less Abundant Flavone,Genkwanin

A rare flavone, Genkwanin, was isolated by column and preparative thin layer chromatography of a chloroform extract of the leaves of Vernonia fasciculata Michx. Spectral studies (NMR, IR, UV and MS) and a comparison with data for closely related compounds has been made.     

On the Spectra of Striped Sign Patterns

Sign patterns consisting of some positive and some negative columns, with at least one of each kind, are shown to allow any self-conjugate spectrum, and thus to allow any inertia. In the case of the n × n sign pattern with all columns positive, given any self-conjugate multiset consisting of n m 1 complex numbers supplemented by a sufficiently large positive number, it is shown how to construct a positive normal matrix whose spectrum is this multiset. Thus, the positive sign pattern allows any inertia with at least one positive eigenvalue.     

Construction of nonnegative matrices and the inverse eigenvalue problem

This article presents a technique for combining two matrices, an n?×?n matrix M and an m?×?m matrix B, with known spectra to create an (n?+?m???p)?×?(n?+?m???p) matrix N whose spectrum consists of the spectrum of the matrix M and m???p eigenvalues of the matrix B. Conditions are given when the matrix N obtained in this construction is nonnegative. Finally, these observations are used to obtain several results on how to construct a realizable list of n?+?1 complex numbers (λ₁,λ₂,λ₃,σ) from a given realizable list of n complex numbers (c ₁,c ₂,σ), where c ₁ is the Perron eigenvalue, c ₂ is a real number and σ is a list of n???2 complex numbers.     

AF Embeddings and the Numerical Computation of Spectra in Irrational Rotation Algebras

A natural problem at the interface of operator theory and numerical analysis is that of finding a (finite dimensional) matrix whose eigenvalues approximate the spectrum of a given (infinite dimensional) operator. It is well-known that classical work of Pimsner and Voiculescu produces explicit matrix models for an interesting class of nontrivial examples (e.g., many discretized one-dimensional Schrödinger operators). In this paper, we observe that the spectra of their models (often) converge in the strongest possible sense—in the Hausdorff metric—and demonstrate that the rate of convergence is, in general, best possible.     

Atomic-scale investigation of the interaction between coniferyl alcohol and laccase for lignin degradation using molecular dynamics simulations and spectroscopy

The interaction between coniferyl alcohol (CA) and laccase (LAC) was investigated using molecular dynamics (MD) simulations and spectral experiments. The mode of interaction between CA and LAC was established by MD simulations. The micro-environmental changes, stability and rigidity of the LAC-CA system were assessed by relevant parameters. These parameters include root mean square deviation (RMSD), root mean square fluctuation (RMSF) and radius of gyration (Rg). The calculated binding free energy (ΔG_binding=??19.99?kcal·mol.^?1), the van der waals (VDW) contribution (ΔG_vdw=?23.99?kcal·mol^?1) and the electrostatic energy (ΔG_ele=?23.09?kcal·mol^?1) of LAC-CA system demonstrated that the interaction of LAC-CA was a spontaneous process and the main interaction forces were van der Waal's and electrostatic forces. The values of ΔG_vdw and ΔG_ele were negative, which demonstrated that VDW interactions and electrostatic interactions were favorable for the binding of CA and LAC. The binding constants, thermodynamic parameters, molecular force types and binding distances confirmed the interaction between CA and LAC and further verified the rationality of the theoretical model by spectral experiments. The MD simulations and experimental approaches provide clues for the discovery of new mediators and useful references for the mechanism of microbial degradation of lignin and industrialization of lignocellulose.     

Theoretical line list of D2 O up to 16,000 cm with an accuracy close to experimental

A line list for D₂ ¹⁶O isotopologue of water molecule was calculated in the region 0-16,000 cm⁻¹ with energy levels up to J=30. Variational calculations are based on the semi-theoretical potential energy surface obtained by morphing ab initio potential using the experimental energy levels of D₂ ¹⁶O. For energy levels with J=0, 2, 5 and 10, the standard deviation of the fit is 0.023 cm⁻¹. This line list should make an excellent starting point for spectroscopic modeling and analysis of D₂O rovibrational spectra.     

Acoustic Measures and Self-reports of Vocal Fatigue by Female Teachers

This study investigated the relation of symptoms of vocal fatigue to acoustic variables reflecting type of voice production and the effects of vocal loading. Seventy-nine female primary school teachers volunteered as subjects. Before and after a working day, (1) a 1-minute text reading sample was recorded at habitual loudness and loudly (as in large classroom), (2) a prolonged phonation on [a:] was recorded at habitual speaking pitch and loudness, and (3) a questionnaire about voice quality, ease, or difficulty of phonation and tiredness of throat was completed. The samples were analyzed for average fundamental frequency (F0), sound pressure level (SPL), and phonation type reflecting alpha ratio (SPL [1-5 kHz]-SPL [50 Hz-1 kHz]). The vowel samples were additionally analyzed for perturbation (jitter and shimmer). After a working day, F0, SPL, and alpha ratio were higher, jitter and shimmer values were lower, and more tiredness of throat was reported. The average levels of the acoustic parameters did not correlate with the symptoms. Increase in jitter and mean F0 in loud reading correlated with tiredness of throat. The results seem to suggest that, at least among experienced vocal professionals, voice production type had little relevance from the point of view of vocal fatigue reported. Differences in the acoustic parameters after a vocally loading working day mainly seem to reflect increased muscle activity as a consequence of vocal loading.     

Spectral Characteristics of White Organic Light-emitting Diodes Based on Novel Phosphorescent Sensitizer

采用新型贵金属铱的配合物bis(1,2-dipheny1-1H-benzoimida-zole)iridium (acetylacetonate)作为磷光敏化剂,与荧光染料4-(dicyanomethylene)-2-t-butyl-6-(1,1,7,7-tetramethyljulolidyl-9-en-yl)-4H-pyran共同掺杂到聚合物主体材料poly(N-vinylcarbazole)中,以N,N'-diphenyl-N,N'-bis(1-naphthyl) (1,1'-biphenyl)-4,4'-diami-ne作为蓝光发光层,制备了白色有机电致发光器件. 通过对掺杂体系的紫外-可见吸收光谱、光致发光光谱以及电致发光光谱的表征,分析了该磷光敏化体系的能量转移机制. 结果表明,在该聚合物磷光荧光双掺杂体系中,由于磷光与荧光材料之间的不完全的F?rster能量传递过程,导致电致发光光谱中同时存在磷光材料三线态到基态与荧光材料单线态到基态的辐射衰减发光. 该掺杂体系成功实现了白光发射,随着偏置电压的升高,器件的CIE色坐标有微小的红移,但都非常接近等能白光点,器件表现出了很好的色纯度.     

高离化态硫离子光谱的理论分析

 在考虑组态相互作用的基础上,利用包含相对论修正的Hartree-Fock(HFR)理论对S⁸⁺-S¹³⁺离子的谱线波长及加权振子强度等有关原子参数进行了系统计算,并与最新的实验观测和其它理论计算结果进行了比较。计算结果表明：S⁸⁺-S¹¹⁺的各个原子态在LS耦合下纯度很高,随着离化度的增大,S¹²⁺和S¹³⁺离子的部分原子态能级出现混合,组态相互作用逐渐增强。通过对实验结果的分析,识别出32条实验谱线,其中大多数谱线来自S⁸⁺-S¹³⁺离子的2s²2p^k-2s2p^k+1和2s2p^k+1-2s2p^k+2(k=0,1,2,3,4)之间的跃迁,理论计算结果与实验谱线波长之间的绝对误差大多数都在实验的有效分辨力以内。