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1.
In this study, two novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine derivatives, 3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine (compound 1) and 3-[2-(3,4,5-trimethoxyphenyl)ethyl]-6-phenyl-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine (compound 2), having analgesic–anti-inflammatory activity were synthesized and characterized by IR, 1H-NMR, and mass spectroscopic techniques besides elementary analysis. Additionally, the structures and molecular packings
of the mentioned compounds have been investigated by X-ray single crystal diffraction. The six-membered thiadiazine ring adopts
the screw boat conformation in both the compounds. In the crystal packings of the compounds 1 and 2, C–H···N and C–H···O interactions link the molecules into a two-dimensional network and generate infinite chains. Furthermore,
C–H···π intermolecular interactions provide further stability to the molecular packing in both the molecules. The conformers
have been predicted by the potential energy surface scan employing the AM1 method. Geometry optimizations and electrostatic
properties have been obtained using AM1 and ab initio quantum methods. 相似文献
2.
Wen-Kui Dong Jun-Feng Tong Yin-Xia Sun Jian-Chao Wu Jian Yao Shang-Sheng Gong 《Transition Metal Chemistry》2010,35(4):419-426
Two new mono- and dinuclear Cu(II) complexes, namely [CuL1]·0.5H2O (1) and [(Cu2(L2)2)(DMF)]·0.5DMF (2) (H2L1 = 1,2-bis{[(Z)-(3-methyl-5-oxo-1-phenyl-1H-pyrazolidin-4(4H)-yl)(phenyl)]methylene-aminooxy}ethane; H2L2 = 1,3-bis{[(Z)-(3-methyl-5-oxo-1-phenyl-1H-pyrazolidin-4(4H)-yl)(phenyl)] methyleneaminooxy}propane), have been synthesized and characterized by X-ray crystallography. The unit cell
of complex 1 contains two crystallographically independent but chemically identical [CuL1] molecules and one crystalline water molecule, showing a slightly distorted square-planar coordination geometry and forming
a wave-like pattern running along the a-axis via hydrogen bonding and π···π stacking interactions. Complex 2 has a dinuclear structure, comprising two Cu(II) atoms, two completely deprotonated phenolate bisoxime (L2)2− moieties (in the form of enol), and both coordinated and hemi-crystalline DMF molecules. Complex 2 has square-planar and square-pyramidal geometries around the two copper centers, whose basic coordination planes are almost
perpendicular and form an infinite three-dimensional supramolecular network structure involving intermolecular C–H···N, C–H···O,
and C–H···π(Ph) hydrogen bonding and π···π stacking interactions of neighboring pyrazole rings. 相似文献
3.
Crystal structures of a series of p-halogenated 6,6-diphenylfulvenes 2–5 are reported and comparatively discussed including the known structure of the non-halogenate parent compound 1. The molecular structures show twisted conformations of the plane aryl and fulvene subunits against each other, rather unaffected
by the different halogen substituents. The packing structures exclusively involve C–H···X (X = F, Cl, π) contacts while Hal···Hal
and π-stacking interactions do not occur. 相似文献
4.
Xing Chen Wen-Tao Yin Qian Huang Hong-Rong Zuo Jia-Rong Zhou Lin-Liang Yu Chun-Lin Ni Xue-Lei Hu 《Transition Metal Chemistry》2010,35(2):143-149
Two new salts, [BzTPP]2[Cu(mnt)2] (1) and [4NO2BzTPP]2[Cu(mnt)2] (2) (BzTPP+ = benzyltriphenylphosphonium and mnt2− = maleonitriledithiolate) have been prepared and characterized by elemental analyses, UV, IR, molar conductivity and single-crystal
X-ray diffraction. The single-crystal structure analysis shows that 1 crystallizes in the monoclinic space group P21/n, while 2 crystallizes in the triclinic space group P−1. The effects of weak intramolecular interactions such as C–H···O, C–H···S, C–H···N, C–H···Cu hydrogen bonds and p···π, π···π stacking interactions in the solids generate a 3D network structure. It is noted that the change in the molecular
topology of the counteraction when the 4-substituted group in the benzyl ring is changed from H to NO2 results in differences in the crystal system, space group, weak interactions and the stacking mode of the cations and anions
of 1 and 2. The magnetic susceptibilities of these salts measured in the temperature range 2.0 to 300 K show weak ferromagnetic coupling
features with θ = 2.05 × 10−2 K for 1 and 5.13 × 10−3 K for 2. 相似文献
5.
A series of halogenated nucleobase derivatives 1–4 is reported to yield solvent-free (2) and DMSO solvated crystals (1, 3, 4) on the crystallization from DMSO with one of them (4) containing an additional molecule of water. The molecular and crystal structures are described and comparatively discussed
with reference to previous results on related compounds. The molecule of 1 is planar, molecules of 2 and 3 show syn alignment with reference to the heterocyclic ring and common C2′-endo conformation of the ribose residue, while 4 is also syn aligned but C4′-exo in the sugar conformation. The packing structures reveal typical aggregations created via networks of hydrogen bonds. These
involve conventional N–H···N, N–H···O and O–H···O interactions between nucleobase and ribose units as well as solvent molecules,
additionally supported by weak C–H···O contacts but excluding the participation of halogen···halogen interactions as well
as halogen···heteroatom contacts in the supramolecular structure formation. 相似文献
6.
Yong Hou Jiarong Zhou Xiaoping Liu Linliang Yu Chunlin Ni 《Transition Metal Chemistry》2008,33(4):411-416
Two new salts, [oClBzTPP]2+[Ni(mnt)2]2−(1) and [oClBzTPP]+[Ni(mnt)2]−(2) ([oClBzTPP]+ = 1-(2′-chlorobenzyl)triphenylphosphonium and mnt2− = maleonitriledithiolate) have been prepared and characterized by elemental analyses, UV, IR, MS spectra, single crystal
X-ray diffraction, and magnetic susceptibility. The Ni ions of the Ni(mnt)2 anions for 1 and 2 exhibit the square-planar coordination geometry. The Ni(III) ions of 2 form a 1D zigzag alternating magnetic chain within a Ni(mnt)2− column through Ni···S, S···S, or Ni···Ni interactions. The C–H···N, C–H···S, C–H···π hydrogen bonds or π···π stacking interactions
play important roles in the molecular stabilizing and stacking of 1 and 2. Magnetic susceptibility measurements in the temperature range 1.8−300 K show that 2 exhibits diamagnetic behavior. 相似文献
7.
Chun-Sen Liu E. Carolina Sañudo Li-Fen Yan Ze Chang Jun-Jie Wang Tong-Liang Hu 《Transition Metal Chemistry》2009,34(1):51-60
Abstract To explore the influence of the anthracene ring skeleton, with a large conjugated π-system, on the structures and properties
of its complexes, two MnII complexes with anthracene-9-carboxylate ligand were synthesized and structurally characterized: {[Mn(L)2(H2O)2](H2O)}∞ (1) and [Mn2(L)4(phen)2(μ-H2O)](CH3OH) (2) (L = anthracene-9-carboxylate and phen = 1,10-phenanthroline). Complex (1) has a one-dimensional (1D) chain structure that is further assembled to form a two-dimensional (2D) sheet, and then an overall
three-dimensional (3D) network by π···π stacking and/or C–H···π interactions. Complex (2) makes a dinuclear structure by incorporating the chelating phen ligand, which is further interlinked via inter-molecular
π···π stacking and C–H···π interactions to generate a higher-dimensional supramolecular network along the different crystallographic
directions. The results reveal that the bulky anthracene ring skeleton in L, by virtue of intra- and/or inter-molecular π···π
stacking and C–H···π interactions, plays an important role in the formation of complexes (1) and (2). The magnetic properties of (1) and (2) were further investigated. As expected, the very long inter-metallic separations result in weak magnetic coupling, with
the corresponding coupling constant values of J = −10 cm−1 for (1) and J = −2.46 cm−1 for (2).
Graphical abstract The constructions of two new MnII complexes comprising 1D chain (1) and dinuclear subunit (2) structures have been successfully achieved by using a bulky anthracene-9-carboxylic acid (HL), together with incorporating
the chelating 1,10-phenanthroline as a co-ligand for (2). The result reveals that the bulky anthracene ring skeleton of HL, by virtue of intra- and/or inter-molecular π···π stacking
and C–H···π interactions, plays an important role in the formation of the supramolecular architectures of (1) and (2). Moreover, magnetic properties of the complexes have been investigated.
相似文献
8.
Hasan Karabıyık Hande Petek Nazan Ocak İskeleli Çiğdem Albayrak 《Structural chemistry》2009,20(5):903-910
The molecular and crystal structure of (E)-2-Acetyl-4-(2-bromophenyldiazenyl)phenol (1) and (E)-2-Methyl-4-(o-tolyldiazenyl)phenol (2) were characterized and determined by single crystal X-ray diffraction method besides spectroscopic means. The periodic organization
of 1 is stabilized by C–H···O type weak H-bond and Br···O type weak halogen bonding and thus, a two dimensional puckered network
is established almost parallel to () the plane. Molecules of 2 are linked into C(7) chains generated by translation along the [1 0 1] direction with the aid of O–H···N type H-bonds, and these chains are
strengthened by C–H···π interactions involving o-tolylphenol ring. Quantum chemical studies at B3LYP/6-311 ++G(d,p) level reveal that potential barrier of the compounds around
Ar–N torsions is of double minimum character unless it is defected by the presence of o-substituent groups in the vicinity of the azo bridge. The results from crystallographic and quantum chemical studies suggest
that azo benzene compounds may adapt non-planar geometry apart from the most stable planar conformation, which is located
on the secondary minima of double potential barrier regarding rotational motion around Ar–N bonds. 相似文献
9.
Abstract
Four complexes of 3,3-diphenylpropanoate (L) and 4,4′-bipyridine as auxiliary bridging ligands were synthesized and characterized, namely [Zn(L)2(4bpy)(EtOH)2]∞ (1), [Co(L)2(4bpy)(EtOH)2]∞ (2), [Ni(L)2(4bpy)(EtOH)2]∞ (3), and [Cu(L)2(4bpy)(H2O)]∞ (4) (4bpy = 4,4′-bipyridine). X-ray single-crystal diffraction analyses show that complexes 1–4 all take one-dimensional (1D) fishbone-like structures incorporating bridging 4bpy ligands. The complexes show different supramolecular frameworks interlinked via intermolecular hydrogen bonds, π···π stacking, and/or C–H···π supramolecular interactions. Complex 3 only has a simple one-dimensional fishbone-like chain, whereas complexes 1 and 2 show two-dimensional supramolecular structures by interchain C–H···O hydrogen bonds. Complex 4 is assembled into two-dimensional layers and then an overall three-dimensional framework by a combination of interchain O–H···O hydrogen bonds and C–H···π supramolecular interactions. The luminescent properties of the ligands and their complexes were investigated. 相似文献10.
Ming-Li Liu Jian-Min Dou Da-Cheng Li Da-Qi Wang Jian-Zhong Cui 《Transition Metal Chemistry》2012,37(1):117-124
The thiosemicarbazide and hydrazide Cu(II) complexes, [Cu3L21(py)4Cl2] (1), [Cu(HL2)py] (2) and [Cu(HL3)py] (3), (H2L1 = 1-picolinoylthiosemicarbazide, H3L2 = N′-(2-hydroxybenzylidene)-3-hydroxy-2-naphthohydrazide, H3L3 = 2-hydroxy-N′-((2-hydroxy-naphthalen-1-yl)methylene)benzohydrazide) have been prepared and characterized through physicochemical and spectroscopic
methods as well as X-ray crystallography. Complex 1 has a centrosymmetric structure with –N–N– bridged Cu3 skeleton. Neighboring molecules are linked into a 3D supermolecular framework by π–π stacking interactions, N–H···Cl and
C–H···Cl hydrogen bonds. Complexes 2 and 3 have similar planar structures but different dimers formed by concomitant Cu···N and Cu···O interactions, respectively. Solvent
accessible voids with a volume of 391 ?3 are included in the structure of complex 2, indicating that this complex is a potential host candidate. Thermogravimetric analysis shows that the three complexes are
stable up to 100 °C. 相似文献
11.
Agnieszka Czylkowska Danuta Czakis-Sulikowska Rafał Kruszyński Mirosława Markiewicz 《Structural chemistry》2010,21(2):415-423
A novel mixed-ligand complexes of Er(III), Yb(III) and Lu(III) with title ligands were prepared and characterized by chemical
and elemental analysis and IR spectroscopy, conductivity (in methanol, dimethyloformamide and dimethylsulphoxide). The thermal
properties of complexes in the solid state were studied. The mode of metal–ligand coordination was discussed. The title compounds
are isomorphic and isostructural in solid state. All atoms in studied compounds lie in general positions but occurrence of
inversion on the midpoint of the bond linking two pyridine rings leads to existence in asymmetric unit one complex molecule
and half of outer coordination sphere 4-bpy molecule. All chelating carboxylate groups are symmetrically bonded to the metal
cations. The molecules of studied compounds are connected to the three dimensional network via O–H···O and O–H···N intermolecular
hydrogen bonds. In the structures also exist C–H···O, C–H···Cl weak hydrogen bonds and π····π stacking interactions. 相似文献
12.
Qian Huang Wei-qiang Chen Xing Chen Xiao-bin Liu Jia-rong Zhou Hong-rong Zuo Lin-liang Yu Chun-lin Ni 《Transition Metal Chemistry》2009,34(7):765-771
Two new hybrid organic–inorganic salts, [BzDMAP]2[Cu(mnt)2](1) and [NO2BzDMAP]2[Cu(mnt)2] (2) ([BzDMAP]+ = 1-benzyl-4′-dimethylaminopyridinium, [NO2BzDMAP]+ = 1-(4′-nitrobenzyl)-4′-dimethylaminopyridinium, and mnt2− = maleonitriledithiolate) have been characterized structurally and magnetically. The [BzDMAP]+ or [NO2BzDMAP]+ cations (C) and the [Cu(mnt)2]2− anions (A) in 1 and 2 stack into a 1D alternating CC-A-CC-A-CC column. The Cu···N, π···π, C–H···N, C–H···O, and C–H···S weak interactions play
important roles in the molecular stacking and generate a 2D or 3D structure of 1 and 2. The magnetic susceptibilities of these salts measured in the temperature range 2.0–300 K show weak antiferromagnetic coupling
features with θ = −2.370 K for 1 and −0.222 K for 2. 相似文献
13.
FANG-JUN HUO CAI-XIA YIN PIN YANG 《Journal of inclusion phenomena and macrocyclic chemistry》2006,56(1-2):193-196
The [2]pseudorotaxane of cucurbit[6]uril (Q6) with 1,6-bis(imidazol-1-yl)hexane dihydrobromide was synthesized and its crystal structure was described. The structure of [2]pseudorotaxane was mainly stablized by host–guest C–H···O interactions. Self-assembly of the [2]pseudorotaxane produces infinite one-dimensional chains with intermolecular N–H···O, C–H···O, and π···π interactions; thus, a linear non-covalent pseudopolyrotaxane is formed. 相似文献
14.
R. S. Rathore K. Sathiyanarayanan N. S. Karthikeyan P. G. Aravindan 《Structural chemistry》2010,21(5):909-914
Derivatives of azabicyclo[3.3.1]nonanone tend to prefer for weak interactions in the crystal over strong N–H···O hydrogen
bonds. The main stabilizing forces in the investigated azatricyclo[7.3.1.02,7]trideca-trienone derivatives are C–H···O, N–H···π and C–H···π interactions, leading to interesting structural patterns. The
azabicyclo[3.3.1]nonanone ring adopts chair-envelope conformation having exo-C2,C4-aromatic substituents. Amino NH is in trigonal
pyramidal configuration. The interesting stereochemistry of azabicyclo[3.3.1]nonanone, driving exceptional preference for
weaker interactions over strong hydrogen bonds serves a useful example toward engineering and design strategy, and structure
prediction methodologies. 相似文献
15.
Lead(II) coordination polymer [Pb(5,5′-dmbpy)(μ-NO3)2]
n
(1) and mononuclear complex [Pb(6,6′-dmbpy)(NO3)2] (2) (where 5,5′-dmbpy is 5,5′-dimethyl-2,2′-bipyridine and 6,6′-dmbpy is 6,6′-dimethyl-2,2′-bipyridine) were synthesized from
reaction of lead(II) nitrate with 5,5′-dmbpy and 6,6′-dmbpy, respectively. Both complexes were thoroughly characterized by
elemental analysis, infrared, 1H and 13C NMR, UV–Vis, emission spectroscopy, as well as single-crystal X-ray diffraction. Polymer 1 possesses one-dimensional (1D) chain structure, whilst complex 2 exhibits a discrete complex which provide an extended chain parallel to the [001] direction, via weak intermolecular C–H···O
hydrogen bonding. Coordination number of Pb2+ in 1 and 2 are 8 and 6, respectively, with the stereochemically active lone pair, resulting in the hemidirected geometry for both complexes.
The nitrate anions exhibit a tridentate chelating/bridging mode in 1, and a bi-chelating mode in 2. The supramolecular features in these complexes are guided/influenced by weak directional intermolecular C–H···O hydrogen
bonding (1 and 2) together with π–π and C–H···π (1) interactions. The luminescence studies of 1 and 2 confirmed that the position of methyl substituent on 2,2′-bipyridine rings has a profound effect on the fluorescence emissions. 相似文献
16.
Franc Perdih 《Monatshefte für Chemie / Chemical Monthly》2012,42(8):1011-1017
Abstract
Copper(II) bis(pentane-2,4-dionato-κ2 O,O′) compounds with 2-pyridone (1) and 3-hydroxypyridine (2) were prepared by the reaction of bis(pentane-2,4-dionato-κ2 O,O′)copper(II) with selected ligands. The coordination of Cu(II) in both compounds is square pyramidal with the fifth coordination site occupied by the carbonyl oxygen atom of the 2-pyridone ligand in 1 and by the nitrogen atom of 3-hydroxypyridine in 2. The X-ray crystallographic studies revealed different crystal aggregation influenced by the ability of the 2-pyridone ligand to act as a hydrogen bond donor and acceptor, and 3-hydroxypyridine acting only as a hydrogen bond donor. Intermolecular N–H···O hydrogen bonding forms dimers in 1 and infinite chains in 2. Three-dimensional aggregation is achieved by π–π interactions and C–H···π (arene) hydrogen bonding. 相似文献17.
The benzimidazole compounds and benzoannulated cyclic benzimidazole analogues, such as benzimidazo[1,2-a]quinolines, are a part of our wider investigation on biologically active compounds, potential antitumor drugs. Here, we present
the synthesis of two compounds, [2-(1H-benzimidazol-2-yl)-3-(4-bromophenyl)-acrylonitrile, 5] and [2-bromo-benzimidazo[1,2-a]quinoline-6-carbonitrile, 7] and their crystal structures revealed by X-ray single crystal diffractometry. We also report the molecular and crystal structures
of two additional compounds [2-(1H-benzimidazol-2-yl)-3-(4-cyanophenyl)-acrylonitrile, 4] and [benzimidazo[1,2-a]quinoline-2,6-dicarbonitrile, 6], whose synthesis and spectroscopic characterization have been published earlier by us too (Hranjec and Karminski-Zamola,
Molecules 12:1817, 2007). The compounds 4 and 5 crystallize as monohydrates. The dihedral angles calculated between phenyl and benzimidazole ring reflect not significant
deviation from molecular planarity in the crystalline state for 4 and 5, while benzoannulated cyclic benzimidazole derivatives 6 and 7 are essentially planar. The crystal structures of 4 and 5 are characterized by O–H···N and N–H···O hydrogen bonds between water molecule of crystallization and imidazole NH group
as well as CN group, while in 6 and 7 only weak C–H···N intermolecular hydrogen bonds exist. Although, crystal packings are analogous in 4 and 5, the molecular conformations differ slightly. In 6 there is one C–H···N hydrogen bond that do not exist in 7. 相似文献
18.
Wen-Kui Dong Gang Wang Shang-Sheng Gong Jun-Feng Tong Yin-Xia Sun Xiong-Hou Gao 《Transition Metal Chemistry》2012,37(3):271-277
Two new Cu(II) complexes, [Cu(L1)2] (1) and [Cu(L2)2] (2) (HL1 = (E)-3-bromo-5-chloro-2-hydroxy benzaldehyde O-methyl oxime; HL2 = (E)-3-bromo-5-chloro-2-hydroxy benzaldehyde O-ethyl oxime), have been synthesized and characterized by physicochemical and spectroscopic methods. X-ray crystallographic
analyses show that complexes 1 and 2 have similar structures, consisting of one Cu(II) atom and two L− units. In both complexes, the Cu(II) atom, lying on an inversion center, is four-coordinated in a trans-CuN2O2 square-planar geometry by two phenolate O and two oxime N atoms from two symmetry-related N,O-bidentate oxime ligands. Moreover,
both complexes form an infinite three-dimensional supramolecular structure involving intermolecular C–H···Br hydrogen bonds
and π···π stacking interactions between the metal chelate rings and aromatic rings. Substituent effects in the two complexes
are discussed. 相似文献
19.
Ji-Bo Liu Hao-Hong Li Zhi-Rong Chen Jun-Bo Li Xiao-Bo Chen Chang-Cang Huang 《Journal of Cluster Science》2009,20(3):515-523
Abstract A 1-D hybrid copper(I) halides, [(phen)Cu3I3]
n
(phen = 1,10-phenanthroline)(1) with novel D6R (double six-membered rings) Cu6I6 cores, was synthesized by solvothermal reaction and characterized by single-crystal X-ray diffraction. In 1, nitrogen atoms from phen replace two I of CuI4 tetrahedron to give distorted tetrahedral geometries (CuI2N2), then CuI2N2 tetrahedron shares corners via μ3-I to generate an extended 1-D zigzag chain. Two zigzag chains combines with one 1-D (Cu4I4)
n
chain containing D6R cores via μ3-I-Cu (from cores) bonds to form the infinite 1-D ribbonlike polymer along the a-axis. Furthermore, the title compound is stabilized by conspicuous C–H···I hydrogen bonds, π–π and d10–d10 metallic interactions. Experimental and theoretical optical property investigation indicates that 1 possesses semiconductor property. DFT calculation was executed to probe the electronic structure of 1. To our interest, phen act as a property control species with its π* electrons appear in the forbidden band.
Graphical Abstract A hybrid copper(I) halides [(phen)Cu3I3]
n
containing D6R cores was structurally determined, which was stabilized by conspicuous C–H···I hydrogen bonds, π–π and d10–d10 metallic interactions and possesses semiconductor property. DFT calculation indicate phen act as a property control species
with its π* electrons appear in the forbidden band.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
20.
Zhi Qiang Shi Ning Ning Ji Ren Gao Zhao Ji Kun Li Zhi Feng Li 《Structural chemistry》2011,22(1):225-233
Two new copper(II) complexes, [Cu(p-FBA)2(2,2′-bpy)]·(H2O) (1) and [Cu(p-FBA)(2,2′-bpy)2]·(p-FBA)2 (2) {p-FBA = p-fluorobenzoic acid, 2,2′-bpy = 2,2′-bipyridine} have been obtained from an identical starting mixture using temperature as
the only independent variable and characterized by X-ray single crystal diffraction as well as with infrared spectroscopy,
elemental analysis, and thermogravimetric analysis. The results reveal that 1 has 1D infinite chain structure formed by O–H···O hydrogen bonds, while 2 features a 0D structure. Additionally, there exist C–H···O hydrogen bonds and π–π stacking interactions in 1, forming 2D supramolecular structure. Furthermore, density functional theory (DFT) calculations of the structures, stabilities,
orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the
[Cu(p-FBA)2(2,2′-bpy)] of 1 and [Cu(p-FBA)(2,2′-bpy)2]+ cation of 2 were performed by means of Gaussian 03W package and taking B3LYP/lanl2dz basis set. 相似文献