Results 51 to 60 of about 19,829 (269)

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

A Robust Metal‐Organic Framework With ‘Molecular Gates’ for Efficient Separation of Ethane From Ethylene

Angewandte Chemie, EarlyView.
By installing an amino‐based molecular gate at a specific site within a robust zinc‐adenine framework, temperature‐tunable inversion of C2H6/C2H4 selectivity is achieved, enabling single‐step on‐stream production of polymer‐grade ethylene. ABSTRACT Ethane‐selective sorbents can enable single‐step purification of ethylene but remain elusive to date.
Shao‐Min Wang, Liping Zhang, Yitao Li, Ziluo Fang, Xue Han, Stephen P. Thompson, Qing‐Yuan Yang, Sihai Yang   +7 more
wiley   +2 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

Paramagnetic adsorbates on graphene: a charge transfer analysis

, 2008
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene.
Leenaerts, O., Partoens, B., Peeters, F. M.   +2 more
core   +1 more source

Layer Antiferromagnetic State in Bilayer Graphene : A First-Principle Investigation [PDF]

, 2012
The ground state of bilayer graphene is investigated by the density functional calculations with local spin density approximation. We find a ground state with layer antiferromagnetic ordering, which has been suggested by former studies based on ...
Gao, Jin-Hua, Wang, Hao, Wang, Yong, Zhang, Fu-Chun   +3 more
core   +2 more sources

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

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

, 2016
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh, Frisch M. J., Louis Vanduyfhuys, Michel Waroquier, Paul W. Ayers, Steven Vandenbrande, Toon Verstraelen, Veronique Van Speybroeck   +7 more
core   +2 more sources

Ultrastrong TEMPO‐Oxidized Densified Bamboo via Interface Decoupling and Hierarchical Toughening

Advanced Science, EarlyView.
This study develops TEMPO‐oxidized densified bamboo that achieves ultrahigh strength and toughness by decoupling rigid hydrogen bonds into reversible van der Waals interactions. TEMPO oxidation reorganizes the cellulose hydrogen‐bonding network, facilitating energy dissipation via reversible interactions, thereby establishing a general strategy to ...
Ziyu Ba, Hongyun Luo, Jie Cui, Juan Guan, Zhaoliang Guo, Robert O. Ritchie   +5 more
wiley   +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)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title hydrazine carbodithioate, C13H18N2OS2, is constructed about a central and almost planar C2N2S2 chromophore (r.m.s. deviation = 0.0263 Å); the terminal methoxybenzene group is close to coplanar with this plane [dihedral angle = 3.92 (11)°].
Aqilah Fasihah Rusli, Huey Chong Kwong, Karen A. Crouse, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source