Results 51 to 60 of about 19,276 (249)

Crystal structure and Hirshfeld surface analysis of pulcherrin J

Acta Crystallographica Section E Crystallographic Communications, 2017
The title compound, C29H36O4[systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally importantCaesalpinia pulcherrima(L.). The crystal structure of pulcherrin J shows
K. Osahon Ogbeide, Mujeeb-Ur-Rehman, J. Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, Sammer Yousuf   +5 more
openaire   +3 more sources

Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
The asymmetric unit of the title compound, C17H12Cl2N2O, contains one independent molecule. The molecule is not planar, the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 29.96 (2)° and the dichlorophenyl ...
Fouad El Kali, Sevgi Kansiz, Said Daoui, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methyl-sulfate monohydrate. [PDF]

Acta Crystallogr E Crystallogr Commun
The molecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate}, C10H12N3O3S+·CH3O4S−·H2O, was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H..
Moroni AB, Bottoso T, Lionello DF, Vega DR, Kaufman TS, Calvo NL.   +5 more
europepmc   +5 more sources

PyCDFT: A Python package for constrained density functional theory

, 2020
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field ...
Cheng, Man-Hin, Galli, Giulia, Govoni, Marco, Kim, Siyoung, Ma, He, Wang, Wennie   +5 more
core   +1 more source

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone [PDF]

Journal of Chemical Research, 2019
The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface ...
Rumyana Yankova, Milen Dimov, Krasimira Dobreva, Albena Stoyanova   +3 more
openaire   +1 more source

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of (2E,2′E)-1,1′-[selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C30H20Cl2O2Se, the C—Se—C angle is 99.0 (2)°, with the dihedral angle between the planes of the attached benzene rings being 79.1 (3)°. The average endocyclic angles (Se—C—C) facing the Se atom are 122.1 (5) and 122.2 (5)°.
Hazem Bouraoui, Youcef Mechehoud, Souheyla Chetioui, Rachid Touzani, Meriem Medjani, Ahmed Benmilat, Ali Boudjada   +6 more
doaj   +1 more source

(E)-1-(2,6-Dichlorophenyl)-2-(3-nitrobenzylidene)hydrazine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The stabilized conformation of the title compound, C13H9Cl2N3O2, is similar to that of the isomeric compound (E)-1-(2,6-dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine.
Zeliha Atioğlu, Mehmet Akkurt, Namiq Q. Shikhaliyev, Gulnar T. Suleymanova, Gulnare V. Babayeva, Nurana V. Gurbanova, Gunay Z. Mammadova, Sixberth Mlowe   +7 more
doaj   +1 more source

Tailoring Redox Active Sites with Dual‐Interfacial Electric Fields for Concurrent Photocatalytic Biomass Valorization and H2 Production

Advanced Functional Materials, EarlyView.
A rationally engineered bifunctional photocatalyst is reported, which achieves simultaneous selective oxidation of biomass‐derived 5‐hydroxymethylfurfural (HMF) to 2,5‐diformylfuran (DFF) and efficient H2 evolution. By precisely positioning Au and Co3O4 on Zn3In2S6 nanosheet, dual interfacial electric fields are well constructed to spatially separate ...
Shiqing Li, Sugang Meng, Huijun Zhang, Alain R. Puente‐Santiago, Zhongliao Wang, Shifu Chen, Mario J. Muñoz‐Batista, Yu‐Ming Zheng, Bo Weng   +8 more
wiley   +1 more source

Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]

, 1983
In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
core   +3 more sources