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71.
The potential energy surface for the decomposition of HXSiS (X = H, F, and Cl) on the singlet state has been explored by B3LYP and CCSD(T) calculations. Five different types of reaction are proposed: (A) 1,1‐HX elimination, (B) 1,2‐H shift, (C) 1,2‐X shift, (D) H · and XSiS · radical formation, and (E) X · and HSiS · radical formation. These results show interesting trends for the HXSiS isomers. Our theoretical investigations suggest that the doubly bonded species HXSiS should be the lowest energy structure among the isomers from both kinetic and thermodynamic viewpoints. We also report theoretical predictions of molecular parameters and vibrational infrared (IR) spectra of the monohalogen‐substituted silanethione, which should be useful for future experimental observations. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 14–25, 2001 相似文献
72.
Eric Chi‐Ho Kwok Dr. Mei‐Yee Chan Dr. Keith Man‐Chung Wong Dr. Wai Han Lam Prof. Dr. Vivian Wing‐Wah Yam 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(40):12244-12254
A series of platinum(II) alkynyl‐based sensitizers has been synthesized and found to show light‐to‐electricity conversion properties. These dyes were developed as sensitizers for the application in nanocrystalline TiO2 dye‐sensitized solar cells (DSSCs). Their photophysical and electrochemical properties were studied. The excited‐state property was probed using nanosecond transient absorption spectroscopy, which showed the formation of a charge‐separated state that arises from the intramolecular photoinduced charge transfer from the platinum(II) alkynylbithienylbenzothiadiazole moiety (donor) to the polypyridyl ligand (acceptor). A lifetime of 3.4 μs was observed for the charge‐separated state. A dye‐sensitized solar cell based on one of the complexes showed a short‐circuit photocurrent of 7.12 mA cm?2, an open circuit voltage of 780 mV, and a fill factor of 0.65, thus giving an overall power conversion efficiency of 3.6 %. 相似文献
73.
Angelo Kirchon Jialuo Li Fangqing Xia Gregory S. Day Benjamin Becker Wenmiao Chen Hung‐Jue Sue Yu Fang Hong‐Cai Zhou 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(36):12555-12560
Modulation and templating are two synthetic techniques that have garnered significant attention over the last several years for the preparation of hierarchically porous metal–organic frameworks (HP‐MOFs). In this study, by using fatty acids with different lengths and concentrations as dual‐functional modulators/templates, we were able to obtain HP‐MOFs with tunable mesopores that exhibit different pore diameters and locations. We found that the length and concentration of the fatty acids can determine if micelle formation occurs, which in turn dictates the porosity of the resulting HP‐MOFs. The HP‐MOFs with different mesopores differed in their performance in gas uptake and dye adsorption, and the structure–performance relationships were ascribed to the pore diameters and locations. This approach could provide a potentially universal method to efficiently introduce hierarchal mesopores into existing microporous MOF adsorbents with tunable properties. 相似文献
74.
Liu CW Hung CM Haia HC Liaw BJ Liaw LS Tsai YF Wang JC 《Chemical communications (Cambridge, England)》2003,(8):976-977
The novel halide-centered Ag(I)8 cubic clusters containing diethyl diselenophosphato ligands are prepared and their solid state structures, a discrete unit or a one-dimensional chain, are dictated by the counter anions. 相似文献
75.
Wing W. Lam Gary E. Martin Vincent M. Lynch Stanley H. Simonsen Charles M. Lindsay Keith Smith 《Journal of heterocyclic chemistry》1986,23(3):785-791
The synthesis of 2-azathianthrene ([1,4]benzodithiino[2,3-c]pyridine), the only remaining monoazathianthrene yet to be reported, is described. Attempts at the direct condensation of disubstituted pyridines with the dianion of 1,2-dimercaptobenzene were generally unsuccessful requiring that the alternative condensation of the dianion with disubstituted pyridine 1-oxides be employed. The title compound was characterized by physical means including 13C-nmr spectroscopy. One analog, 4-nitro-2-azathianthrene was also studied by X-ray crystallographic means; the molecule crystallized with two molecules in the asymmetric unit P21/n, a = 20.712(3), b = 7.8109(13), c = 13.720(2)Å, β = 107.880(11)°, Z = 8, the data refined to a final R = 0.051 for 3061 reflections. Dihedral angles between the planes of the phenyl rings were 135.00(13) and 132.52(13)° for the two independent molecules contained in the crystal. Close non? bonded S ?O intramolecular contacts were observed in both molecules between the sulfur and nitro-group oxygens. Both nitro groups are twisted out of the plane of the pyridine ring and are oriented at angles of 28.75 and 38.82° respectively. 相似文献
76.
Highly Emissive Fused Heterocyclic Alkynylgold(III) Complexes for Multiple Color Emission Spanning from Green to Red for Solution‐Processable Organic Light‐Emitting Devices 下载免费PDF全文
Dr. Man‐Chung Tang Chin‐Ho Lee Dr. Maggie Ng Yi‐Chun Wong Dr. Mei‐Yee Chan Prof. Dr. Vivian Wing‐Wah Yam 《Angewandte Chemie (International ed. in English)》2018,57(19):5463-5466
A new class of fused heterocyclic tridentate ligand‐containing alkynylgold(III) complexes with tunable emission color has been successfully designed and synthesized. Structural modification of the σ‐donating fused heterocyclic alkynyl ligands, including substituted fluorene, carbazole, and triphenylamine, enables a large spectral shift of about 110 nm (ca. 3310 cm?1) that covers the green to red region to be realized with the same tridentate ligand‐containing alkynylgold(III) complexes in solid‐state thin films. Interestingly, the energy of the excimeric emission can be controlled by the rational design of the fused heterocyclic alkynyl ligands. Superior solution‐processable organic light‐emitting devices (OLEDs) with high external quantum efficiencies (EQEs) of 12.2, 13.5, 9.3, and 5.2 % were obtained with green, yellow, orange, and red emission. These high EQE values are comparable to those of the vacuum‐deposited OLEDs based on structurally related alkynylgold(III) complexes. 相似文献
77.
78.
Optical Review - Based on the planar optical theory, compact beam expanders are proposed to miniaturize the dimension of an optical system. Both simulated and experimental results have demonstrated... 相似文献
79.
Wing Chi Yu Shi-Jian Gu Hai-Qing Lin 《The European Physical Journal B - Condensed Matter and Complex Systems》2016,89(10):212
Without any knowledge of the symmetry existing in a system, we derive the exact forms of the order parameters which show long-range correlations in the ground state of the one-dimensional (1D) extended Hubbard model using a quantum information approach. Our work demonstrates that the quantum information approach can help us to find the explicit form of the order parameter, which could not be derived systematically via traditional methods in the condensed matter theory. 相似文献
80.
Let p>q and let G be the group U(p, q) or Spin0(p, q). Let P=LN be the maximal parabolic subgroup of G with Levi subgroup
where
Let be a one-dimensional character of M and an irreducible representation of U with highest weight . Let
be the representation of P which is trivial on N and
. Let I
p,q be the Harish-Chandra module of the induced representation
. In this paper, we shall determine (i) the reducibility of I
p,q, (ii) the K-types of all the irreducible subquotients of I
p,q when it is reducible, where K is the maximal compact subgroup of G, (iii) the module diagram of I
p,q (from which one can read off the composition structure), and (iv) the unitarity of I
p,q and its subquotients. Except in the cases q=p–1 and q=1, I
p,q is not K-multiplicity free. 相似文献