Results 11 to 20 of about 134,654 (299)

Substituted 2-Phenacylbenzoxazole Difluoroboranes: Synthesis, Structure and Properties

Molecules, 2020
Novel fluorescent dyes such as benzoxazole-boron complexes, bearing β-ketoiminate ligands, have been synthesized and characterized with a focus on the influence of a substituent on the basic photophysical properties.
Agnieszka Skotnicka, Przemysław Czeleń
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The para-substituent effect and pH-dependence of the organometallic Baeyer–Villiger oxidation of rhenium–carbon bonds [PDF]

, 2012
We studied the Baeyer–Villiger (BV) type oxidation of phenylrhenium trioxide (PTO) by H2O2 in the aqueous phase using Quantum Mechanics (density functional theory with the M06 functional) focusing on how the solution pH and the para-substituent affect ...
Bischof, Steven M., Cheng, Mu-Jeng, Goddard, William A., III, Gunnoe, T. Brent, Nielsen, Robert J., Periana, Roy A.   +5 more
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The Study of Substituent Effect on Osmabenzene Complexes [PDF]

International Journal of New Chemistry, 2014
The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes
Reza Ghiasi, Roya Ahmadi
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Fine tuning Exo2, a small molecule inhibitor of secretion and retrograde trafficking pathways in mammalian cells [PDF]

, 2010
The small molecule 4-hydroxy-3-methoxybenzaldehyde (5,6,7,8-tetrahydro[1]benzothieno[2,3- d]pyrimidin-4-yl)hydrazone (Exo2) stimulates morphological changes at the mammalian Golgi and trans-Golgi network that are virtually indistinguishable from those ...
Barr, Bock, David J. Stephens, Derby, Doherty, Erickson, Falnes, Feng, Feng, Fiebiger, Frédéric Boal, Fuchs, Gewald, Girod, Guetzoyan, Guy J. Clarkson, Helms, Herold, Hey, Hill, J. Michael Lord, Jackson, Johannes, Johannes, Johannes, Klausner, Lieu, Linstedt, Lu, Lucie J. Guetzoyan, Lynne M. Roberts, Macia, McKenzie, Monier, Nambiar, Nieland, Pavelka, Pelish, Perez-Victoria, Peyroche, Pirali, Plourde, Ponnambalam, Renault, Robert A. Spooner, Rostovtsev, Saenz, Saenz, Sandvig, Shima, Shin, Shin, Spooner, Spooner, Stechmann, Tai, Tsai, Viaud, Volpicelli-Daley, Wells, White, Wilcke, Yarrow, Yoshino, Zeghouf, Zhang, Zhao, Zolov   +67 more
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Crystal structure of 7,15-bis(4-tert-butylphenyl)-1,9-dimethylheptazethrene

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, C50H44, 1, was synthesized as a derivative of heptazethrene bearing two methyl and two tert-butylphenyl substituents, respectively, at the 1,9- and 7,15-positions.
Sho Kamata, Sota Sato, Jishan Wu, Hiroyuki Isobe   +3 more
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Suppression of Charge Recombination by Auxiliary Atoms in Photoinduced Charge Separation Dynamics with Mn Oxides: A Theoretical Study

Molecules, 2022
Charge separation is one of the most crucial processes in photochemical dynamics of energy conversion, widely observed ranging from water splitting in photosystem II (PSII) of plants to photoinduced oxidation reduction processes. Several basic principles,
Yu Ohnishi, Kentaro Yamamoto, Kazuo Takatsuka   +2 more
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Dual Substituent Parameter Modeling of Theoretical, NMR and IR Spectral Data of 5-Substituted Indole-2,3-diones

Molecules, 2002
Correlations of AM1 and PM3 theoretical data, 13C-NMR substituent chemical shifts (13C-SCS) and IR carbonyl group wave numbers [ν(C3═O)] were studied using dual substituent parameter (DSP) models for 5-substituted indole-2,3-diones.
Zora Å usteková, Katri Laihia, Walter M.F. Fabian, Erkki Kolehmainen, Mária Å amalíková, Alexander Perjéssy, Hanan A. Radhy, Ghazwan F. Fadhil   +7 more
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Gas phase hydration, bond dissociation enthalpies, and acidity of aldehydes: A CBS-Q//B3, G4MP2, and G4 theoretical study of substituent effects [PDF]

, 2010
CBS-Q//B3, G4MP2, and G4 composite method calculations were used to estimate gas phase standard state (298.15 K, 1 atm) free energies of hydration (Δ~hydr~G°~(g)~), hydration equilibrium constants (log K~hydr,(g)~), bond dissociation ...
Kaya Forest, Sierra Rayne
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Effects of substituents on the electronic absorption spectra of 3-N-(4-substituted phenyl)-5-carboxy uracils in different solvents. Part II. [PDF]

Journal of the Serbian Chemical Society, 2000
Absorption spectra of some 3-N-(4-substituted phenyl)-5-carboxy uracils, previously determined in twelve solvents, are correlated with substituent sp+ values or by dual substituent parameter correlations involving sl and sR+ values.
M. RADOJKOVIC-VELICKOVIC, G. USCUMLIC, N. VALENTIC   +2 more
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Substituent‐controlled aggregate luminescence: Computational unraveling of S1/S0 surface crossing

Aggregate, 2023
We computationally investigated the molecular aggregation effects on the excited state deactivation processes by considering both the direct vibrational relaxation and the S0/S1 surface crossing, that is, the minimum energy conical intersection (MECI ...
Ping‐An Yin, Qi Ou, Qian Peng, Zhigang Shuai   +3 more
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