Results 51 to 60 of about 131,197 (331)

6-Benzyl 4-ethyl 2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4,6-dicarboxylate

Acta Crystallographica Section E, 2011
In the title compound, C18H18ClN3O4, the dihedral angle between the pyrimidine ring and the N-bonded ester grouping is 56.27 (7)° and the dihedral angle between the aromatic rings is 11.23 (7)°.
Huan-Mei Guo
doaj   +1 more source

Dihedral angles and orthogonal polyhedra

, 2013
Consider an orthogonal polyhedron, i.e., a polyhedron where (at least after a suitable rotation) all faces are perpendicular to a coordinate axis, and hence all edges are parallel to a coordinate axis. Clearly, any facial angle and any dihedral angle is a multiple of $ /2$. In this note we explore the converse: if the facial and/or dihedral angles are
Biedl, Therese, Derka, Martin, Kiazyk, Stephen, Lubiw, Anna, Vosoughpour, Hamide   +4 more
openaire   +2 more sources

2D MOF with Intrinsic Porosity for Colorimetric Volatile Organic Compounds (VOCs) Detection

Advanced Materials, EarlyView.
An uncommon 2D MOF with intrinsic in‐plane porosity that can be mechanically exfoliated undergoes a distinct and reversible colour change upon exposure to various volatile organic compounds. ABSTRACT In this work, we report an uncommon 2D metal–organic framework (MOF) with intrinsic in‐plane porosity that undergoes a distinct and reversible colour ...
Sergio R. Gamarra, Alberto Fernández‐Alarcón, Joaquín Calbo, Enrique Ortí, Guillermo Mínguez Espallargas   +4 more
wiley   +1 more source

4-Bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4-nitrobenzylideneamino)-1H-pyrazole-3-carbonitrile

Acta Crystallographica Section E, 2008
The title compound, C18H7BrCl2F3N5O2, is an L-shaped tricyclic imine. The pyrazole ring is essentially coplanar with the nitro-substituted benzene ring [dihedral angle = 3.6 (2)°] and approximately perpendicular to the ...
Shuyan Li, Zhiping Yang
doaj   +1 more source

Metropolis simulations of Met-Enkephalin with solvent-accessible area parameterizations [PDF]

, 2003
We investigate the solvent-accessible area method by means of Metropolis simulations of the brain peptide Met-Enkephalin at 300$ K$. For the energy function ECEPP/2 nine atomic solvation parameter (ASP) sets are studied. The simulations are compared with
A.H. Juffer, B. Hingerty, B. Lee, B. von Freyberg, B.A. Berg, Bernd A. Berg, C. Cothia, C.-Y. Lin, C.A. Schiffer, D. Eisenberg, D. Eisenberg, F. Eisenmenger, H. Meirovitch, Hsiao-Ping Hsu, J. Vila, J.L. Fauchere, K. Hukusima, L. Wesson, M. Kinoshita, M. Masuya, M.J. Sippl, Min-yi Shen, R. Wolfenden, S. Cabani, T. Ooi, U.H. Hansmann, U.H. Hansmann, U.H. Hansmann, W.H. Graham, Y. Okamoto, Y. Okamoto, Y. Peng, Y. Peng, Z. Li, Z. Li   +34 more
core   +2 more sources

Bay‐functionalized [7]Helicene Bilayer Nanographenes

Advanced Optical Materials, EarlyView.
Bay‐functionalized [7]helical bilayer nanographenes are synthesized via a scalable, modular strategy enabling late‐stage diversification. Tailored methoxy, diketone, and phenazine substitutions precisely tune redox, photophysical, and chiroptical properties, delivering strong electronic circular dichroism and bright circularly polarized luminescence ...
Anmol Thanai, Vikas Sharma, Louis Minion, Hassan Khan, Hadeel Abbas, George F. S. Whitehead, Avantika Hasija, Jessica Wade, Matthew John Fuchter, Ashok Keerthi   +9 more
wiley   +1 more source

3-(4-Bromophenyl)-1-butyl-5-[1-(2-chloro-6-methylphenyl)-1H-tetrazol-5-yl]imidazolidine-2,4-dione

Acta Crystallographica Section E, 2013
In the title molecule, C21H20BrClN6O2, the chloro-substituted benzene ring forms a dihedral angle of 77.84 (7)° with the tetrazole ring and the bromo-substituted ring forms a dihedral angle of 43.95 (6)° with the imidazole ring. The
Gabriel B. Hall, Federico Medda, Sue A. Roberts, Christopher Hulme   +3 more
doaj   +1 more source

Rugged Metropolis Sampling with Simultaneous Updating of Two Dynamical Variables [PDF]

, 2005
The Rugged Metropolis (RM) algorithm is a biased updating scheme, which aims at directly hitting the most likely configurations in a rugged free energy landscape. Details of the one-variable (RM$_1$) implementation of this algorithm are presented.
B. A. Berg, Bernd A. Berg, D. Frenkel, G. E. Schultz, Huan-Xiang Zhou, N. A. Alves, Y. Peng, Z. Li   +7 more
core   +1 more source

Donor‐Substituted C(sp3)‐Bridged Phosphorus‐Heterotriangulenes as Blue Thermally Activated Delayed Fluorescence Emitters

Advanced Optical Materials, EarlyView.
The newly developed regioselective strategy for the para‐functionalization of C(sp3)‐bridged phosphorus‐centered heterotriangulene delivers a series of donor‐acceptor emitters exhibiting thermally activated delayed fluorescence. The carbazole‐substituted compounds feature a unique combination of high photoluminescence quantum yields up to 75%, deep ...
Maximilian Schöner, Angelina Jocic, Siegfried Harrer, Mahni Fatahi, Jonas Maurmann, Andrea Reule, Frank Rominger, Eli Zysman‐Colman, Milan Kivala   +8 more
wiley   +1 more source

2-(2-Chloro-3-quinolyl)-3-phenylthiazolidin-4-one

Acta Crystallographica Section E, 2009
In the title compound, C18H13ClN2OS, the thiazolidinone ring is slightly distorted and adopts a envelope conformation. The basal plane is nearly perpendicular to the quinoline ring, forming a dihedral angle of 86.1 (1)°, and makes a ...
Wei-Wei Liu, Ji-You Sun, Li-Juan Tang, Yue-Qiang Zhao, Hong-Wen Hu   +4 more
doaj   +1 more source