Zobrazeno 1 - 10
of 6 464
pro vyhledávání: '"halogen bond"'
Publikováno v:
Acta Crystallographica Section E: Crystallographic Communications, Vol 80, Iss 7, Pp 759-762 (2024)
The crystal structure of the title 2:1 molecular complex between 2-(allylthio)pyridine and 1,2,4,5-tetrafluoro-3,6-diiodobenzene, C6F4I2·2C8H9NS, at 100 K has been determined in the monoclinic space group P21/c. The most noteworthy characteristic of
Externí odkaz:
https://doaj.org/article/685194e1b4734d13925db130ad18a213
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 20, Iss 1, Pp 1428-1435 (2024)
Halogen bonding permeates many areas of chemistry. A wide range of halogen-bond donors including neutral, cationic, monovalent, and hypervalent have been developed and studied. In this work we used density functional theory (DFT), natural bond orbita
Externí odkaz:
https://doaj.org/article/e41f1485409b4e75ac52a15e9911a709
Publikováno v:
IUCrData, Vol 9, Iss 8, p x240787 (2024)
The title compound, C10H8BrN3OS2, a brominated dithiocarbazate imine derivative, was obtained from the condensation reaction of S-methyldithiocarbazate (SMDTC) and 5-bromoisatin. The essentially planar molecule exhibits a Z configuration, with the di
Externí odkaz:
https://doaj.org/article/c7213e7f09b54eb1bd0c7fadf5240c82
Publikováno v:
Advanced Science, Vol 11, Iss 30, Pp n/a-n/a (2024)
Abstract The N─Oxide oxygen in the 111 C─I···⁻O─N+ halogen bond (XB) complexes, formed by five perfluoroiodobenzene XB donors and 32 pyridine N‐oxides (PyNO) XB acceptors, exhibits three XB modes: bidentate, tridentate, and monodentate.
Externí odkaz:
https://doaj.org/article/6d355d713bdc4c0ebdac92f8f8ec0289
Autor:
Xiaoyu Ye, Jonathan Gutenthaler‐Tietze, Ruoxuan Wu, Guomin Xia, Shidang Xu, Bin Liu, Yi‐Hung Chen, Konstantin Karaghiosoff
Publikováno v:
Advanced Science, Vol 11, Iss 25, Pp n/a-n/a (2024)
Abstract The importance of halogen bonds (XBs) in the regulation of material properties through a variation in the electrostatic potential of the halogen atom is not attracted much attention. Herein, this study utilizes in situ single crystal X‐ray
Externí odkaz:
https://doaj.org/article/4a00b98468114d629af3ff9b1678ab4e
Autor:
Robin Kampes, Avinash Chettri, Dr. Maria Sittig, Guangjun Yang, Dr. Stefan Zechel, Dr. Stephan Kupfer, Dr. Martin D. Hager, Prof. Dr. Benjamin Dietzek‐Ivanšić, Prof. Dr. Ulrich S. Schubert
Publikováno v:
ChemistryOpen, Vol 13, Iss 5, Pp n/a-n/a (2024)
Abstract We present a luminescent Ir(III) complex featuring a bidentate halogen bond donor site capable of strong anion binding. The tailor‐made Ir(III)(L)2 moiety offers a significantly higher emission quantum yield (8.4 %) compared to previous Ir
Externí odkaz:
https://doaj.org/article/1ae607a9e11b4ceea20cb95f8b8f584d
Autor:
Rubén D. Parra
Publikováno v:
Inorganics, Vol 12, Iss 6, p 161 (2024)
The complexation of an alkali metal ion by a model macrocycle is examined using the M05-2X/DGDZVP DFT method. The macrocycle is built by connecting three cyclopenta[b]pyrrole motifs with alternating acetylene and ethylene linkages. Replacing one of t
Externí odkaz:
https://doaj.org/article/2c96d348e64145f6b220fa4f6d6be15e
Autor:
Shilin Yu, J. Mikko Rautiainen, Parveen Kumar, Lorenzo Gentiluomo, Jas S. Ward, Kari Rissanen, Rakesh Puttreddy
Publikováno v:
Advanced Science, Vol 11, Iss 6, Pp n/a-n/a (2024)
Abstract The nature of (imide)N–X⋯N(pyridine) halogen‐bonded complexes formed by six N‐haloimides and sixteen 2‐substituted pyridines are studied using X‐ray crystallography (68 crystal structures), Density Functional Theory (DFT) (86 com
Externí odkaz:
https://doaj.org/article/e723fea20e8d4789b3196e5abf006c3d
Akademický článek
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Publikováno v:
Acta Crystallographica Section E: Crystallographic Communications, Vol 79, Iss 2, Pp 65-69 (2023)
In the crystal, molecules of the title compound, C10H8FIN2O3S, are connected through C—H...N and C—H...O hydrogen bonds, I...O halogen bonds, π–π stacking interactions between the benzene and pyrimidine rings, and edge-to-edge electrostatic i
Externí odkaz:
https://doaj.org/article/18bdb978feb94c189e48745abfbe9914