Results 51 to 60 of about 1,771,283 (231)

Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile

Acta Crystallographica Section E: Crystallographic Communications, 2021
In the title compound, C16H15N5, the 1,4-dihydropyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N—H...N hydrogen bonds generate centrosymmetric dimers featuring R22(12)
Farid N. Naghiyev, Tatiana A. Tereshina, Victor N. Khrustalev, Mehmet Akkurt, Ali N. Khalilov, Anzurat A. Akobirshoeva, İbrahim G. Mamedov   +6 more
doaj   +1 more source

Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine

ACS Omega
We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., (E)-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (ETPMP), and explored its nonlinear optical (NLO) properties.
M. Tahir, Muhammad Ashfaq, K. Munawar, Ahsan Ullah Khan, Muhammad Adnan Asghar, T. Ahamad, S. Ojha   +6 more
semanticscholar   +1 more source

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Auxiliary Ligand‐Coordinated Nanoconfined Hydrophobic Microenvironments in Nickel(II)–Acetylide Framework for Enhanced CO2 Photoreduction

Angewandte Chemie, EarlyView.
A NiII–acetylide framework, TPA‐Ni(PBu3)2‐GY, demonstrates exceptional performance in the photocatalytic CO2 reduction. Synergistic effects, including d–p orbital overlap between NiII and alkynyl carbon atoms (─C≡C─NiII(PBu3)2─C≡C─), a π‐conjugated organic moiety, and an auxiliary coordinated ligand tributylphosphine‐derived hydrophobic nanoconfined ...
Yingying Qin, Jian Lu, Chen Zhang, Linli Xu, Wai‐Yeung Wong   +4 more
wiley   +2 more sources

(Tris{2-[(5-chloro-2-oxidobenzylidene-κO)amino-κN]ethyl}amine-κN)ytterbium(III): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an ...
See Mun Lee, Kong Mun Lo, Sang Loon Tan, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C14H16, exhibits exceptionally weak intermolecular C—H...π hydrogen bonding of the ethynyl groups, with the corresponding H...π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances.
Kostiantyn V. Domasevitch, Anna S. Degtyarenko   +1 more
doaj   +1 more source

Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications

Advanced Materials, EarlyView.
This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu, Seda Keskin   +3 more
wiley   +1 more source

Paramagnetic adsorbates on graphene: a charge transfer analysis [PDF]

, 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. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell ...
arxiv   +1 more source

Polymorphism and Hirshfeld surface analysis of tetraoxa[2]perfluoroarene[2]triazine

Acta Crystallographica Section E: Crystallographic Communications
The title compound, tetraoxa[2]perfluoroarene[2]triazine (C20H6F8N6O6), composed of two tetrafluorophenylene and two triazine moieties connected by four oxygen atoms, was crystallized via slow evaporation of a dichloromethane solution, yielding two ...
Tadashi Kawasaki, Akiko Hori
doaj   +1 more source

2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C15H13ClO2S, comprises (4-chlorophenyl)sulfanyl, benzaldehyde and methoxy residues linked at a chiral methine-C atom (the crystal is racemic).
Ignez Caracelli, Julio Zukerman-Schpector, Henrique J. Traesel, Paulo R. Olivato, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source