The title compound, [Zn(CHClNO)Cl], is a dinuclear zinc(II) complex with three chlorido ligands and one penta-dentate ligand containing quinolin-8-olato and bis-(pyridin-2-ylmeth-yl)amine groups. One of the two Zn atom adopts a tetra-hedral geometry and coordinates two chlorido ligands with chelate coord-ination of the N and O atoms of the quinolin-8-olato group in the ligand. The other Zn atom adopts a distorted trigonal-bipyramidal geometry, and coordinates one chlorido-O atom of the quinolin-8-olato group and three N atoms of the bis-(pyridin-2-ylmeth-yl)amine unit. In the crystal, two mol-ecules are associated through a pair of inter-molecular C-H⋯Cl hydrogen bonds, forming a dimer with an (12) ring motif. Another inter-molecular C-H⋯Cl hydrogen bond forms a spiral (8) chain running parallel to the [010] direction. The dimers are linked by these two inter-molecular C-H⋯Cl hydrogen bonds, generating a ribbon sheet structure in plane. Two other inter-molecular C-H⋯Cl hydrogen bonds form a (7) chain along the -axis direction and another (7) chain generated by a -glide plane. The mol-ecules are cross-linked through the four inter-molecular C-H⋯Cl hydrogen bonds to form a three-dimensional network.
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http://dx.doi.org/10.1107/S2056989024009782 | DOI Listing |
Molecules
January 2025
Istituto di Biostrutture e Bioimmagini-CNR (IBB-CNR), Via De Amicis 95, I-80145 Napoli, Italy.
We perform DFT calculations with different hybrid (ωB97X-D and M05-2X) and double hybrid (B2PLYP-D3 and ωB2PLYP) functionals to characterize the lowest energy triplet excited states of naphthalene monomer and dimers in different stacking arrangements and to simulate their absorption spectra. We show that both excimer and localized triplet minima exist. In the former, the spin density is delocalized over the two monomers, adopting a face-to-face arrangement with a short inter-molecular distance.
View Article and Find Full Text PDFChem Biodivers
January 2025
Universidad Nacional de Tucuman Facultad de Bioquimica Quimica y Farmacia, Chemistry, Av. Kirchner 1900, 4000, San Miguel de Tucumán, ARGENTINA.
(Z)-3-butylamino-4,4,4-trifluoro-1-(2-hydroxyphenyl)but-2-en-1-one (1), a new β-aminoenone, has been investigated in terms of its intra- and intermolecular interactions. Vibrational, electronic and NMR spectroscopies were used for the characterization, while X-ray diffraction methods afforded the determination of the crystal structure. The compound is arranged in the crystal lattice as centre-symmetric H-bonded dimeric aggregates (C2/c monoclinic space group).
View Article and Find Full Text PDFMetabolites
January 2025
Institute of Toxicology, Core Unit Proteomics, Hannover Medical School, 30623 Hannover, Germany.
Charge-free gaseous molecules labeled with deuterium H (D) atoms elute earlier than their protium-analogs H (H) from most stationary GC phases. This effect is known as the chromatographic H/D isotope effect (IE) and can be calculated by dividing the retention times () of the protiated ( ) to those of the deuterated () analytes: IE = /. Analytes labeled with C, N or O have almost identical retention times and lack a chromatographic isotope effect.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
School of Liquor and Food Engineering, Guizhou University, 550025 Guiyang, China; Science Center for Future Foods, Ministry of Education, Jiangnan University, Wuxi 214122, China; Key Laboratory of Carbohydrate Chemistry and Biotechnology, Ministry of Education, Jiangnan University, Wuxi 214122, China. Electronic address:
A previous study showed that the by-product of square bamboo shoot processing was rich in protein and contained many essential amino acids good for health. Bamboo shoot protein (BSP) had great potential as a naturally occurring functional protein. However, the utilization of single plant protein is limited due to its unstable degradation and reduced bio-activity in the gastrointestinal tract.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland.
An investigation of the low-frequency (i.e., less than 5 THz), inter-molecular dynamics of three imidazolium-based ionic liquids-1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim][NTf2]), 1-butyl-3-methylimidazolium dicyanamide ([C4mim][DCA]), and 1-ethyl-3-methylimidazolium dicyanamide ([C2mim][DCA])-is presented using two-dimensional (2D) Raman-THz spectroscopy combined with molecular dynamics (MD) simulations.
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