排序方式: 共有141条查询结果,搜索用时 310 毫秒
101.
Ayan Dasgupta Katarína Stefkova Rasool Babaahmadi Lukas Gierlichs Alireza Ariafard Rebecca L. Melen 《Angewandte Chemie (International ed. in English)》2020,59(36):15492-15496
Herein we report a facile, mild reaction protocol to form carbon–carbon bonds in the absence of transition metal catalysts. We demonstrate the metal‐free alkenylation reactions of aryl esters with α‐diazoesters to give highly functionalized enyne products. Catalytic amounts of tris(pentafluorophenyl)borane (10–20 mol %) are employed to afford the C=C coupled products (31 examples) in good to excellent yields (36–87 %). DFT studies were used to elucidate the mechanism for this alkenylation reaction. 相似文献
102.
Inam Iqbal Nasir Rasool Muhammad A. Rashid Alexander Villinger Peter Langer 《Tetrahedron》2009,65(36):7562-8801
Functionalized 2-(arylthio)benzoates are prepared by formal [3+3] cyclizations of 3-arylthio-1-trimethylsilyloxy-1,3-butadienes with 3-silyloxy-2-en-1-ones and 1,1-diacylcyclopropanes. 相似文献
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Mathematical proof of closed form expressions for finite difference approximations based on Taylor series 总被引:2,自引:0,他引:2
Ishtiaq Rasool Khan Ryoji Ohba Noriyuki Hozumi 《Journal of Computational and Applied Mathematics》2003,150(2):303-309
Taylor series based finite difference approximations of derivatives of a function have already been presented in closed forms, with explicit formulas for their coefficients. However, those formulas were not derived mathematically and were based on observation of numerical results. In this paper, we provide a mathematical proof of those formulas by deriving them mathematically from the Taylor series. 相似文献
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Uzma Rasheed Mughal Rashad Mehmood Abdul Malik Bakhat Ali Rasool Bakhsh Tareen 《Helvetica chimica acta》2012,95(1):100-105
Sparins A–C ( 1 – 3 , resp.), three new flavonoids, were isolated from the CHCl3 subfraction of the EtOH extract of the whole plant of Spiraea brahuica, along with 3′,7‐di‐O‐methylquercetin ( 4 ) and luteolin 7‐β‐D ‐glucopyranoside ( 5 ), reported for the first time from this species. The structures of the new compounds were elucidated by spectroscopic techniques including MS and 2D‐NMR spectroscopy. 相似文献
107.
We present a de-coupled approach for computational modeling of liquid droplets moving on rough substrate surfaces. The computational model comprises solving the membrane deformation problem and the fluid flow problem in a segregated manner. The droplet shape is first computed by solving the Young-Laplace equation where contact constraints, due to the droplet-substrate contact, are applied through the penalty method [1]. The resulting configuration constitutes the domain for the fluid flow problem, where the bulk fluid behavior is modeled by the unsteady Stokes' flow model expressed in Arbitrary Lagrangian-Eulerian (ALE) framework. The entire analysis is performed in the framework of Finite Element Method (FEM). Application of the approach to the case of a droplet moving on a rough surface is presented as an example. (© 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
108.
Shamsa Bibi Aamna Imtiaz Shabbir Muhammad Shafiq urRehman Aijaz Rasool Chaudhry Abdullah G. Al-Sehemi Bakhet Ahmad Alqurashy Mazhar Amjad Gilani 《International journal of quantum chemistry》2024,124(7):e27362
The current study reports tailoring the electronic donor structures of organic dyes to modify their optical and nonlinear optical (NLO) response properties. Five (5) tri-phenyl amine (TPA) based Donor-π-Acceptor (D-π-A) organic dyes with the codes ICAA1 , ICAA2 , ICAA3 , ICAA4 , and ICAA5 were designed and investigated for their optical and NLO properties using quantum chemical methods. Optical and NLO properties of these dyes were studied by CAM-B3LYP method and 6-311G* basis set. The focus has been on the impact of adding secondary donors and shifting their substitutions at ortho (o), meta (m) and para (p) positions. Among all designed compounds, ICAA4 showed the highest amplitude of average third-order NLO polarizability <γ>, which is calculated to be 1316 × 10−36 esu. Time-dependent Density Functional Theory (TD-DFT) method was used to determine how a change in the position of the donor affected the excitation energy (Eg) and NLO response properties. The findings showed that changing the position of the secondary donor results in a red shift among absorption spectra as well as the increase in their NLO responses. Complete process of intramolecular charge transfer (ICT) has been investigated in terms of different optical parameters such as frontier molecular orbitals (FMOs), molecular electrostatic potentials (MEPs), transition density matrix (TDMs), density of states (DOS), electron density difference (EDD), and natural bond orbital (NBO) analysis. Our calculations for study of ICT process indicate that p-position of methoxy group performs better among all other positions and even it has better NLO response properties than the compound with three collective methoxy groups. The calculated Voc values of all designed molecules range from 1.09 to 1.30, all of them are positive while their ΔGinject is found to be in the range of −0.87 to −1.79 eV indicating their decent potential for photovoltaic applications. The studied optical, NLO and photovoltaic parameters illustrated that ICAA1 to ICAA5 are appropriate molecules not only for NLO applications but also for efficient photovoltaic purposes. 相似文献
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Ahmad VU Iqbal S Kousar F Bader S Arshad S Tareen RB 《Chemical & pharmaceutical bulletin》2005,53(9):1126-1130
Phytochemicals investigation of the whole plant of Zygophyllum atriplicoides resulted in the isolation of two new triterpenoidal saponins together with a known compound. The structure of the new compounds atriplicosaponin A (1) and atriplicosaponin B (2) were established as 3-O-[alpha-D-glucopyranosyl-(1-->2)-beta-D-xylopyranosyl]-hederagenin and 27 alpha-hydroxyurs-12-ene-3-O-[beta-D-glucopyranosyl(1-->4)(2-O-sulpho)-beta-D-quinovopyranoside] and known compound was identified as 3-O-[beta-D-glucopyranosyl]-beta-sitosterol. The structure elucidations of the compounds were based primarily on 1D and 2D-NMR analysis, including COSY, HMBC and HMQC correlations. 相似文献