Results 121 to 130 of about 19,829 (269)

3-{(E)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles ...
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

, 2017
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work, we explore the
Davide Donadio, Johnson E., Mariana Rossi, Michele Ceriotti, Yair Litman   +4 more
core   +1 more source

Precise Vibration Decoupling and Matrix Rigidification: A Dual Locking Strategy for Highly Efficient Photoluminescence

Aggregate, Volume 7, Issue 5, May 2026.
This work presents a dual strategy for constructing high‐efficiency photoluminescent materials. At the molecular level, vibration decoupling is suppressed through space charge transfer chromophores, boosting fluorescence. At the aggregate level, rigid polymer matrices protect and stabilize triplet excitons, enabling efficient and colorful room ...
Haowen Huang, Sanbao Wang, Huhu Wang, Hongting Fan, Shuangyu Dong, Yong Li, Muheman Li, Chunxuan Qi, Hai‐Tao Feng, Ziqiang Lei, Hengchang Ma   +10 more
wiley   +1 more source

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

Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title cluster compound, [Ru3(C19H17PS)(CO)11], comprises a triangle of Ru0 atoms, two of which are bonded to four carbonyl ligands. The third metal atom is bound to three carbonyl ligands and the phosphane-P atom of a dissymmetric phosphane ligand ...
Omar bin Shawkataly, Hafiz Malik Hussien Abdelnasir, Siti Syaida Sirat, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

, 2022
L. Athishu Anthony, D. Rajaraman, G. Sundararajan, M. Suresh, P. Nethaji, Jaganathan Ramakrishnan, P. Kumaradhas   +6 more
openalex   +2 more sources

Mechanochemically Driven Synthesis of Anticancer Cocrystals: A Case Study of Lenalidomide

Chemistry–Methods, Volume 6, Issue 5, May 2026.
The combination of crystal engineering and mechanochemical approaches is a powerful strategy for the rational screen and development of new solid forms of active pharmaceutical ingredients (API). New supramolecular patterns formed between an API and a coformer allow the adjustment of physicochemical properties of drugs.
Ana C. S. Carvalho, M. Teresa Duarte, Clara S. B. Gomes, Mafalda Sarraguça, Alessia Bacchi, Michele Prencipe, Job Gieling, Natalia Shemchuk, Daniel M. Baier, Koen Robeyns, Hector Polyzois, Lidia Tajber, Christos M. Chatzigiannis, Evelina Colacino, Tom Leyssens, Vânia André   +15 more
wiley   +1 more source

(E)-3-{[(2-Bromo-3-methylphenyl)imino]methyl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title compound, C14H12BrNO2, was synthesized by the condensation reaction of 2,3-dihydroxybenzaldehyde and 2-bromo-3-methylaniline. It crystallizes in the centrosymmetric triclinic space group P\overline{1}. The configuration about the C=N bond is E.
Onur Erman Doğan, Necmi Dege, Erbil Ağar, Igor O. Fritsky   +3 more
doaj   +1 more source

Adsorption and Sensing Behavior of Pristine, P‐Doped, and Al‐Doped Boron Nitride Nanosheets Toward Toxic Hydrogen Fluoride Gas: Insights from Density Functional Theory Analysis

ChemistryOpen, Volume 15, Issue 5, May 2026.
This study reveals how pristine, P‐doped, and Al‐doped boron nitride nanosheets interact with toxic hydrogen fluoride (HF) gas using density functional theory (DFT) simulation. Enhanced adsorption and charge transfer in doped systems highlight their potential as sensitive and selective gas sensors, providing molecular‐level insights for nanoscale ...
Nihal Siddique, Rashek Dewan Daymond, Md. Hasan Shahria Fahim, Utso Jyoti Golder, Debashis Roy, Abdullah Al Roman, Mohammad Tanvir Ahmed   +6 more
wiley   +1 more source

12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1H-5-oxatetraphen-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C26H24O5, the pyran ring has a flattened-boat conformation, with the 1,4-related ether O and methine C atoms lying 0.1205 (18) and 0.271 (2) Å, respectively, above the least-squares plane involving the doubly bonded C atoms (r.m.s ...
Mukesh M. Jotani, P. Iniyavan, V. Vijayakumar, S. Sarveswari, Yee Seng Tan, Edward R. T. Tiekink   +5 more
doaj   +1 more source