共查询到20条相似文献,搜索用时 31 毫秒
1.
Xin‐Qiang Wang Wen‐Tao Yu Dong Xu Jian‐Dong Fan Guang‐Hui Zhang Quan Ren 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(1):m46-m49
In the two title complexes, (C24H20P)[Au(C3S5)2]·C3H6O, (I), and (C20H20P)[Au(C3S5)2], (II), the AuIII atoms exhibit square‐planar coordinations involving four S atoms from two 2‐thioxo‐1,3‐dithiole‐4,5‐dithiolate (dmit) ligands. The Au—S bond lengths, ranging from 2.3057 (8) to 2.3233 (7) Å in (I) and from 2.3119 (8) to 2.3291 (10) Å in (II), are slightly smaller than the sum of the single‐bond covalent radii. In (I), there are two halves of independent Ph4P+ cations, in which the two P atoms lie on twofold rotation axis sites. The Ph4P+ cations and [Au(C3S5)2]− anions are interspersed as columns in the packing. Layers composed of Ph4P+ and [Au(C3S5)2]− are separated by layers of acetone molecules. In (II), the [Au(C3S5)2]− anions and EtPh3P+ counter‐cations form a layered arrangement, and the [Au(C3S5)2]− anions form discrete pairs with a long intermolecular Au...S interaction for each Au atom in the crystal structure. 相似文献
2.
Md. Akhtaruzzaman Masaaki Tomura Yoshiro Yamashita 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):751-753
The title compound, C20H10N4S, and its dipyridinium salt, 4,4′‐(2,1,3‐benzodiazol‐4,7‐diyldiethynyl)dipyridinium diperchlorate, C20H12N4S2+·2ClO4?, display bond alternation in the 2,1,3‐benzothiadiazole rings, which suggests their quinonoid character. The dipyridinium dication molecules stack along the a axis and form a dimer with short S?N interheteroatom contacts [3.146 (4) Å] between the two 1,2,5‐thiadiazole rings. The dimer is surrounded by the perchlorate anions with which it forms a large number of intermolecular N—H?O and C—H?O hydrogen bonds. 相似文献
3.
This study investigates the interaction between C20 and the cis-PtCl2(NH3)2 complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C20 and the cis-PtCl2(NH3)2 complex are considered: I-isomer (η2-C20) and II-isomer (η1-C20). It also determines the effects of the solvent polarity on the dipole moment, electronic spatial extent (ESE), structural parameters, and frontier orbital energies of two possible isomers of the C20…cis-PtCl2(NH3)2 complex. The bonding interaction between C20 and the cis-PtCl2(NH3)2 complex was examined through energy decomposition analysis (EDA). The metal–ligand bonds are evaluated using the percentage composition of the specific groups of frontier orbitals. The quantum theory of atoms in molecules (QTAIM) analysis is applied to assess the Pt–C bonds within the complex. Finally, the Pt–C spin-spin coupling constants are calculated using the gauge independent atomic orbital (GIAO) method. 相似文献
4.
Kanji Kubo Nobuo Kato Akira Mori Hitoshi Takeshita 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):644-646
The structures of the title compound, C20H24N2O4S2, and its mercury(II) dichloride complex, dichloro{20‐dicyanomethylene‐5,8,11,14‐tetraoxa‐2,17‐dithiabicyclo[16.4.1]tricosa‐1(23),18,21‐triene‐κ4O,κS17}mercury(II), [HgCl2(C20H24N2O4S2)], have been determined by X‐ray crystallographic analyses. The mercury(II) dichloride complex has two independent molecules of [HgCl2(C20H24N2O4S2)] in the lattice. The mercury(II) ion has pentagonal bipyramidal coordination which involves one S atom, four O atoms and two Cl? ions. 相似文献
5.
Acid-catalyzed rearrangement of oxetane ring in oxetanoecdysteroids and their 7,8α-dihydroanalogs made it possible to synthesize
ecdysteroids with H3C18 group migrated from C13 to C14 atom. 相似文献
6.
Qiang Li 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(1):65-68
The title compound, (C20H20P)[Cd(C2N3)3], consists of ethyltriphenylphosphonium (EtPh3P+) cations filling voids in a three‐dimensional anionic cadmium dicyanamide network. In the structure, each CdII atom is connected to six neighbouring CdII atoms through six separate dicyanamide ligands, forming cube‐shaped cages. The three‐dimensional anionic network encloses a solvent‐accessible void space of 1851 Å3, amounting to 69.3% of the unit‐cell volume. Each cage accommodates only one EtPh3P+ cation. 相似文献
7.
Lakshminarasimhan Damodharan Nagarajarao Shamaladevi Vasantha Pattabhi Manoranjan Behera Sambasivarao Kotha 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):o266-o267
The title compound, C20H21NO3, is a derivative of Aib (α‐aminoisobutyric acid) and is cyclized at the Cα position by biphenyl rings. The seven‐membered ring possesses C2 symmetry. The Cα cyclization causes the backbone to assume a helical conformation in the crystal structure. The packing of the molecules is stabilized by intermolecular C—H?O, C—H?π and N—H?O hydrogen bonds. 相似文献
8.
Lawrence B. Alemany 《Magnetic resonance in chemistry : MRC》2013,51(10):605-613
New information has been obtained from very‐high‐resolution 13C NMR studies of a series of long‐chain n‐alkanes. These compounds are fundamentally important in the petroleum industry and are essential to the life of some plants, flowers, and insects. At least partial resolution of the ten different 13C NMR signals of n‐C20H42 is observed at 11.7 T for solutions in C6D6 or C6D5CD3. A 13C T1 inversion‐recovery experiment provides much more detailed information than in previous studies of long‐chain n‐alkanes, demonstrates a steady increase in the relaxation times of the ten different carbons proceeding from the middle to the end of the chain because of segmental motion, and thus confirms the assignments for the interior carbons. In contrast, there is significant overlap for the signals for C‐7 and the more interior carbons in a solution of n‐C16 or longer chain alkanes in CDCl3. Not only are the chemical shifts sensitive to the solvent used, but also the relative chemical shifts change. Signals for the interior carbons of the odd‐number alkanes in CDCl3 are better resolved than in the spectra of their even‐number counterparts. Some mixed aromatic solvent systems give increased dispersion of the cluster of C‐6 through C‐10 signals of n‐C20H42, n‐C21H44, and n‐C22H46. However, none of the solvents used could even partially resolve the C‐10 and C‐11 signals of n‐C21H44 or n‐C22H46 at 11.7 T, which may result from a different distribution of conformers for n‐C21H44 or n‐C22H46 than for n‐C20H42 and shorter n‐alkanes. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
9.
S. Watanabe N. S. Ishioka T. Sekine H. Kudo H. Shimomura H. Muramatsu T. Kume 《Journal of Radioanalytical and Nuclear Chemistry》2005,266(3):499-502
Summary Hydrophilic endohedral 133Xe-fullerenols, [133Xe@C60(OH)xand 133Xe@C70(OH)x], were synthesized from hydrophobic endohedral 133Xe-fullerenes. The yield of endohedral 133Xe-fullerenols extracted in water was about 40% and 23% for C60and C70, respectively. The products stored in 0.9% NaCl solution at 20 °C were stable enough to be used in nuclear medicine. 相似文献
10.
Erik Fooladi Bjrn Dalhus Christian Rmming Mats Tilset 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):m567-m569
In the title compound, [Rh(CH3)2(C2H3N)(C9H21N3)](C24H20B), the geometry around the RhIII centre is distorted octahedral, with elongated Rh—N bonds trans to the metal‐bonded methyl groups. The metal‐containing cations are located in channels formed by an anionic supramolecular mesh, in which aromatic π–π interactions between anionic [B(Ph)4]? units play a major role. 相似文献
11.
Jahn–Teller Effect in Circulenes: X‐ray Diffraction Study of Coronene and Corannulene Radical Anions
Dr. Alexander S. Filatov Natalie J. Sumner Sarah N. Spisak Dr. Alexander V. Zabula Andrey Yu. Rogachev Prof. Marina A. Petrukhina 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(49):15753-15760
Single‐crystal X‐ray diffraction studies of two polyaromatic radical anions crystallized as sodium salts, namely [Na(DME)3]+[C20H10?] ( 1 ) and [Na(DME)3]+[C24H12?] ( 2 ) are reported. This allowed the first structural evaluation of Jahn–Teller (JT) effects for monoreduced circulenes and a comparison between bowl‐shaped corannulene and planar coronene. The Cs and D2h symmetrical distortions are found to fit the experimental data for C20H10.? and C24H12.?, respectively. The continuous symmetry measure (CSM) analysis was carried out to provide a quantitative measure of the JT distortions in 1 and 2 . In addition, the X‐ray crystallographic results were fully supported by DFT calculations. 相似文献
12.
13.
Sarah N. Spisak Gabrielle C. Hoover Zheng Wei Alexander V. Zabula Alexander S. Filatov Marina A. Petrukhina 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(8):690-694
The monoanion of dihydrogenated corannulene isolated in the form of its potassium salt, namely tris(diglyme‐κ3O,O′,O′′)potassium hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa‐1,3,5,7(16),8,10(15),11,13,17‐nonaenide, [K(C6H14O3)3](C20H12), has been structurally characterized for the first time. The X‐ray study confirms the previous NMR spectroscopic prediction that the two H atoms are attached to the same six‐membered ring to form 1,2‐dihydrocorannulene, thus destroying the aromaticity of only one arene ring of the corannulene core. The direct comparison of (C20H12)− with the parent corannulene anion, (C20H10)−, is provided to illustrate the geometry perturbations caused by rim hydrogenation. 相似文献
14.
I. S. Ignat’ev D. V. Vrazhnov T. A. Kochina 《Russian Journal of General Chemistry》2010,80(7):1283-1287
Equilibrium structures of the isomers and transition states of their interconversion in the system C4H11M+ (M = Si, Ge) have been obtained at theB3LYP level of theory using the cc-pVTZ basis set. The structures of these stationary
points are close for Si and Ge; the most stable isomer in both systems is the tertiary cation (C2H5)(CH3)2M+, the second in energy is complex with ethylene [(CH3)2HM·C2H4]+. The secondary cation (C2H5)2HM+ is third in energy isomer, the height of the barrier of interconversion for these three cations being practically independent
on M. However, for M = Ge a substantial decrease in the energy of isomeric forms corresponding to complexes with alkanes is
observed. As a result, in the system C4H11Ge+ the fourth in energy is isomer [(C2H5)Ge·C2H6]+ rather than [(C2H5)H2Ge·C2H4]+ as for M = Si. Nevertheless, the height of the barriers for transition into these structures, although decreasing from M
= Si to Ge, remain rather high, and the most favorable route of decomposition in both systems is the elimination of ethylene. 相似文献
15.
Clamshell Opening in the Mixed‐Metal Supramolecular Aggregates Formed by Fourfold Reduced Corannulene for Maximizing Intercalated Metal Content
下载免费PDF全文
![点击此处可从《Angewandte Chemie (International ed. in English)》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Dr. Alexander S. Filatov Dr. Alexander V. Zabula Dr. Sarah N. Spisak Prof. Dr. Andrey Yu. Rogachev Prof. Dr. Marina A. Petrukhina 《Angewandte Chemie (International ed. in English)》2014,53(1):140-145
The first members of a new class of supramolecular organometallic compounds with mixed‐alkali‐metal cluster cores, LiK5 and Li3K3, sandwiched between two four‐fold reduced corannulene decks are prepared and fully characterized. The triple‐decker supramolecular anions, [(C20H104?)(LiK5)6+(C20H104?)]2? and [(C20H104?)(Li3K3)6+(C20H104?)]2?, illustrate a record ability of bowl‐shaped and highly charged corannulene to provide all its sites, five benzene rings fused to a central five‐membered ring, for binding of six alkali‐metal ions. The previously unseen engagement of the hub‐site of C20H104? in lithium binding is accompanied by unprecedented shifts up to ?24 ppm in 7Li NMR spectra. The discussion of product formation mechanism, augmented by calculations, is provided. 相似文献
16.
Anthony Linden C. Kuan Lee A. S. Muhammad Sofian 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1098-1100
At 160 K, the glucopyranosyl ring of the title compound, C20H28ClIO13, has a near‐ideal 4C1 conformation and the fructofuranosyl ring has a twist 4T3 conformation. The two hydroxy groups are involved in intra‐ and intermolecular hydrogen bonds, with the latter interactions linking the molecules into infinite one‐dimensional chains. The absolute configuration of the molecule has been determined. 相似文献
17.
Heptagon‐Embedded Pentacene: Synthesis,Structures, and Thin‐Film Transistors of Dibenzo[d,d′]benzo[1,2‐a:4,5‐a′]dicycloheptenes
下载免费PDF全文
![点击此处可从《Angewandte Chemie (International ed. in English)》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Xuejin Yang Danqing Liu Prof. Qian Miao 《Angewandte Chemie (International ed. in English)》2014,53(26):6786-6790
This study presents a new class of conjugated polycyclic molecules that contain seven‐membered rings, detailing their synthesis, crystal structures and semiconductor properties. These molecules have a nearly flat C6‐C7‐C6‐C7‐C6 polycyclic framework with a p‐quinodimethane core. With field‐effect mobilities of up to 0.76 cm2 V?1 s?1 as measured from solution‐processed thin‐film transistors, these molecules are alternatives to the well‐studied pentacene analogues for applications in organic electronic devices. 相似文献
18.
Xuejin Yang Danqing Liu Qian Miao 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2014,126(26):6904-6908
This study presents a new class of conjugated polycyclic molecules that contain seven‐membered rings, detailing their synthesis, crystal structures and semiconductor properties. These molecules have a nearly flat C6‐C7‐C6‐C7‐C6 polycyclic framework with a p‐quinodimethane core. With field‐effect mobilities of up to 0.76 cm2 V−1 s−1 as measured from solution‐processed thin‐film transistors, these molecules are alternatives to the well‐studied pentacene analogues for applications in organic electronic devices. 相似文献
19.
Mohammad T. Baei 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2017,91(13):2530-2538
The absorption feasibility of benzene molecule in the C24, Si@C24, Si-doped C24, and C20 fullerenes has been studied based on calculated electronic properties of these fullerenes using Density functional Theory (DFT). It is found that energy of benzene adsorption on C24, Si@C24, and Si-doped C24 fullerenes were in range of –2.93 and –51.19 kJ/mol with little changes in their electronic structure. The results demonstrated that the C24, Si@C24, and Si-doped C24 fullerenes cannot be employed as a chemical adsorbent or sensor for benzene. Silicon doping cannot significantly modify both the electronic properties and benzene adsorption energy of C24 fullerene. On the other hand, C20 fullerene exhibits a high sensitivity, so that the energy gap of the fullerene is changed almost 89.19% after the adsorption process. We concluded that the C20 fullerene can be employed as a reliable material for benzene detection. 相似文献
20.
Stuart R. Batten Alexander R. Harris Keith S. Murray 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1394-1395
The title compound, C24H20P+·ClO4?, undergoes a sudden reversible phase change in the region of 173–180 K which involves ordering of three quarters of the perchlorate anions. 相似文献