Results 71 to 80 of about 6,148 (200)

Crystal structures and Hirshfeld surface analysis of a series of 4-O-arylperfluoropyridines [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
Five new crystal structures of perfluoropyridine substituted in the 4-position with phenoxy, 4-bromophenoxy, naphthalen-2-yloxy, 6-bromonaphthalen-2-yloxy, and 4,4′-biphenoxy are reported, viz. 2,3,5,6-tetrafluoro-4-phenoxypyridine, C11H5F4NO (I), 4-(4-bromophenoxy)-2,3,5,6-tetrafluoropyridine, C11H4BrF4NO (II), 2,3,5,6-tetrafluoro-4-[(naphthalen-2-yl ...
Andrew J. Peloquin, Cynthia A. Corley, Sonya K. Adas, Gary J. Balaich, Scott T. Iacono   +4 more
openaire   +3 more sources

Elucidation of molecular structure and electronic properties of efavirenz monomer and dimer using DFT and Hirshfeld surface analysis

Discover Applied Sciences
Efavirenz, an antiviral medication for HIV, is known for its significant binding to inhibit HIV-1 reverse transcriptase. In this study, we highlighted the structural and electronic properties of both the monomer and dimer through computational ...
Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi   +2 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-κN4)pyridine-κN]palladium(II) dimethylformamide monosolvate

Acta Crystallographica Section E: Crystallographic Communications
This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl2(C12H14N4)]·C3H7NO. The compound crystalizes in the P21/c space group of the monoclinic system.
Viktoriya V. Dyakonenko, Dmytro M. Khomenko, Roman O. Doroshchuk, Ganna V. Ivanova, Rostyslav D. Lampeka   +4 more
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

Hirshfeld surface analysis and crystal structure of N-(2-methoxyphenyl)acetamide [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
The title compound, C9H11NO2, was obtained as unexpected product from the reaction of (4-{2-benzyloxy-5-[(E)-(3-chloro-4-methylphenyl)diazenyl]benzylidene}-2-phenyloxazol-5(4H)-one) with 2-methoxyaniline in the presence of acetic acid as solvent. The amide group is not coplanar with the benzene ring, as shown by the C—N—C—O and C—N—C—C torsion angles ...
Mavise Yaman, Necmi Dege, Mzgin M. Ayoob, Awaz J. Hussein, Mohammed K. Samad, Igor O. Fritsky   +5 more
openaire   +4 more sources

Crystal structure and Hirshfeld surface analysis of 2-picolyllithium·3thf

Acta Crystallographica Section E Crystallographic Communications
In the title compound, (2-methylidene-1,2-dihydropyridinium-κN)tris(tetrahydrofuran-κO)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the lithium ion lying close to the plane of the pyridine ring. A methylene group of one of the thf ligands is
Tristan Mairath, Annika Schmidt, Carsten Strohmann   +2 more
openaire   +3 more sources

First‐Principles Investigation of the Structural, Electronic, Optical, Elastic, and Thermal Properties of Defect Diamond‐Like Hg3P2S8

Advanced Physics Research, EarlyView.
The defect diamond‐like material Hg3P2S8 (HPS) is systematically investigated using first‐principles methods to reveal the interplay between highly distorted HgS4 and rigid PS4 units. The HPS material exhibits a strong anisotropic second‐harmonic generation (SHG) response, favorable optical properties, and low thermal conductivity, highlighting its ...
Saravana Karthikeyan SKS, Sankar Ganesh Ramaraj, Ryo Watanabe, Choji Fukuhara, Chang Yi Kong   +4 more
wiley   +1 more source

N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s.
Vivek C. Ramani, Rina D. Shah, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Exploration of Physical Properties of Sodium‐Based Perovskite Hydrides ANaH3 (A = Hf, Nb, Pd, Ru) for Hydrogen Storage Applications: First Principles Study

Advanced Physics Research, EarlyView.
First‐principles calculations reveal that ANaH3 (where A = Hf, Nb, Pd, Ru) perovskite hydrides combine structural stability, favorable electronic properties, and low hydrogen desorption temperatures (280–369 K). Strong metal–hydrogen interactions and reversible hydrogen storage characteristics identify these materials as promising candidates for ...
Fikadu Takele Geldasa, Francis Birhanu Dejene   +1 more
wiley   +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