In the title mol-ecule, C(22)H(20)N(4)O(4)S, both C=N bonds are in an E conformation. The benzene rings form dihedral angles of 12.10 (13) and 25.17 (12)° with the thio-phene ring. The dihedral angle between the two benzene rings is 17.59 (14)°. There are two intra-molecular O-H⋯N hydrogen bonds. In the crystal, N-H⋯O hydrogen bonds connect mol-ecules into chains along [010].
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379339 | PMC |
http://dx.doi.org/10.1107/S1600536812020260 | DOI Listing |
J Chem Phys
March 2025
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., Moscow 119991, Russian Federation.
Accurate prediction of polymer properties using molecular dynamics (MD) simulations requires a properly relaxed starting structure. Polymer models built from scratch by specialized algorithms (self-avoiding random walk, Monte Carlo, etc.) are far from relaxed and, moreover, often possess a large number of structural defects: close contacts between atoms, wrong bond distances, voids, unfavorable molecular conformations or packing, etc.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
March 2025
Department of PG Studies and Research in Physics Albert Einstein Block UCS Tumkur University, Tumkur Karnataka-572103 India.
In the mol-ecular title compound, CHBrO, the dihedral angles between the aromatic bromo-benzene ring and the immediate neighbors (first and second aromatic ring of the biphenyl moiety) are 56.57 (2) and 50.91 (4)°.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
March 2025
Department of Chemistry, Bahir Dar University, PO Box 79, Bahir Dar, Ethiopia.
The title compound, CHClFN, was synthesized from 3-(tri-fluoro-meth-yl)-1-pyrazole and chloro-(4-chloro-phen-yl)methyl-ene)di-benzene. The structure features intra-molecular (Ph)C-H⋯N and inter-molecular (Ph)C-H⋯F hydrogen bonds, as well as C-H⋯π-ring inter-actions between the phenyl and pyrazole rings.
View Article and Find Full Text PDFACS Nano
March 2025
Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Suzhou 215123, P. R. China.
This study explores the critical role of nonpolar ligand-solvent systems in modulating interparticle interactions in colloidal nanocrystals, profoundly affecting colloidal stability and enabling precision self-assembly. A library of 28 ligands with diverse molecular fragments─double bonds, branched chains, benzene rings, and naphthalene rings─and four solvents was developed to investigate how fragment types and positions affect ligand ordering and interparticle attraction. Explicit solvent simulations with enhanced sampling techniques reveal that fragments near the headgroup or midsection disrupt ligand ordering and weaken interparticle attraction, whereas terminal placement fosters ordered ligand packing and enhances attraction.
View Article and Find Full Text PDFJ Environ Manage
March 2025
Hubei Three Gorges Laboratory, Yichang, Hubei, 443000, China.
Phosphogypsum (PG), a byproduct of phosphate fertilizer production, poses environmental pollution risks due to the potential release of impurities such as phosphorus, fluoride, and organic compounds, necessitating effective treatment and remediation. Among various methodologies, flotation has emerged as a key technique for separating impurities from PG. Although extensive research has been conducted on the separation and reuse of PG, studies focusing specifically on organic impurity separation and collector optimization are still limited.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!