Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through a proton transfer mechanism

RSC Advances ◽  
2015 ◽  
Vol 5 (89) ◽  
pp. 72923-72936 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Mojtaba Shamsipur ◽  
Mahdi Saeedi ◽  
Mehdi Ardalani ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Dft Calculations ◽  
Coordination Compounds ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Transfer Mechanism ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Chelidamic Acid

Five new coordination compounds derived from chelidamic acid and amines have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

scholarly journals Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
Ataf A. Altaf ◽  
Adnan Shahzad ◽  
Zarif Gul ◽  
Sher A. Khan ◽  
Amin Badshah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Model Support

1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α=γ= 90 andβ  ≠90) structure with the space group P21/c. The unit cell dimensions area= 11.5131 (4) Å,b= 9.2355 (3) Å,c= 11.3093 (5) Å,α= 90°,β= 99.569° (2),γ= 90°,V= 1185.78 (8) Å3, andZ= 4. The crystal packing is stabilized by intermolecular (N–H⋯S) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

Study on a Structure of 2,6-pyridine-dicarboxylic Acid Cobalt Calcium Hexahydrate

2013 ◽  
Vol 739 ◽  
pp. 30-33
Author(s):  
Hai Xing Liu ◽  
Jing Zhong Xiao ◽  
Huan Mei Guo ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dicarboxylic Acid ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Pyridinedicarboxylic Acid ◽  
Pyridine Dicarboxylic Acid

The complex C28H32CaCoN4O24has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Co atom is six-coordinated by two N atoms, four O atoms from two 2,6-pyridinedicarboxylic acid. The Ca atom is eight-coordinated by two N atoms, six O atoms from two 2,6-pyridinedicarboxylic acid and two water molecular. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

Study on a Structure of 2,6-Pyridine Dicarboxylic Acid Gallium, (NH4)Ga(C7H3NO4)2

2013 ◽  
Vol 470 ◽  
pp. 3-6
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Xiao Ri Sun ◽  
Lin Tong Wang ◽  
Yun Chen Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Dicarboxylic Acid ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Pyridine Dicarboxylic Acid ◽  
Solution Reaction

A novel Ga complex (NH4)Ga(C7H3NO4)2 has been synthesized from a solution reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Ga atom is six-coordinated by two N atoms and four O atoms from two 2,6-pyridine dicarboxylic acid anions. The crystal packing is stabilized by O-H...N hydrogen bonding interactions.

Study on a Structure of 2,6-Pyridine-Dicarboxylic Acid Europium Quarthydrate

2013 ◽  
Vol 834-836 ◽  
pp. 490-493
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Yang Xu ◽  
Ting Ting Huang ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Metal Complex ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Pyridine Dicarboxylic Acid ◽  
The Eu

A novel Eu metal complex C14H19EuN2O14has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Eu atom is nine-coordinated by two N atom and seven O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions

Hydrogen-bonded supramolecular architecture in nonlinear optical ammonium 2,4-dinitrophenolate hydrate

2015 ◽  
Vol 48 (3) ◽  
pp. 844-852 ◽  
Author(s):  
A. Aditya Prasad ◽  
S. P. Meenakshisundaram
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Crystal Packing ◽  
Visible Region ◽  
Cutoff Wavelength ◽  
Supramolecular Architecture ◽  
X Ray Diffraction ◽  
Second Harmonic Generation Efficiency ◽  
X Ray ◽  
Hydrogen Bonding Interactions

Single crystals of ammonium 2,4-dinitrophenolate hydrate (ADH) were grown by the slow evaporation solution growth technique. The structure is elucidated by single-crystal X-ray diffraction analysis and the crystal belongs to an orthorhombic system with noncentrosymmetric space groupPna21. The second harmonic generation efficiency of ADH is superior to that of the reference material KH2PO4. The X-ray study reveals that molecules are associated by weak C—H...O, O—H...N, N—H...π and π–π stacking interactions, which are responsible for the formation and strengthening of the supramolecular assembly. Inter- and intramolecular hydrogen-bonding interactions support the supramolecular architecture in the crystal packing. Three different types of architecture,i.e.column-like packing, a sandwich model of packing and a cluster network type of infrastructure, are observed. Optical studies reveal that the absorption is minimum in the visible region and the cutoff wavelength is at ∼240 nm. The band-gap energy was estimated by the application of the Kubelka–Munk algorithm. The powder X-ray diffraction pattern reveals the good crystallinity of the as-grown specimen. Investigation of the intermolecular interactions and crystal packing using Hirshfeld surface analysis, based on single-crystal X-ray diffraction, reveals that the close contacts are associated with molecular interactions. Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen-bonding interactions.

Assembly of Zn(II) Coordination Polymers Based on Tetrachloroterephthalate and Dipyridyl-type Ligands

2014 ◽  
Vol 69 (3) ◽  
pp. 299-304
Author(s):  
Le Chen ◽  
Wei Fan ◽  
Qing-Qing Zhang ◽  
Sheng-Chun Chen ◽  
Ming-Yang He ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ambient Temperature ◽  
Coordination Polymers ◽  
Coordination Compounds ◽  
Ph Regulation ◽  
Polymeric Chain ◽  
Coordination Unit ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Multiple Hydrogen Bonding

2,3,5,6-Tetrachloroterephthalic acid (H2BDC-Cl4) has been selected for assembly with ZnII ions in the presence of the co-ligands 2,2-bipydrine (bipy) or 1,10-phenanthroline (phen). Through pH regulation, two coordination compounds were obtained at ambient temperature with the formula [Zn2(BDC-Cl4)(bipy)2(OAc)2(H2O)2] (1) and {[Zn(BDC-Cl4)(phen)2](CH3OH)(H2O)}n (2). Single-crystal X-ray analysis has indicated that complex 1 exhibits a binuclear coordination unit, while complex 2 is a wave-like polymeric chain. In both complexes, the anionic BDC-Cl4 ligands show bis-monodentate bridging coordination in the trans-mode. Because of the introduction of the bipyridyl co-ligands, multiple hydrogen-bonding interactions and p-p interactions are formed in both complexes

Three new cadmium(II) coordination compounds based on 2-(pyridin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline: syntheses, structures and luminescence

2020 ◽  
Vol 75 (9-10) ◽  
pp. 843-849
Author(s):  
Bing Xu ◽  
Zhong-Xi Han ◽  
Huai-Ming Hu
Keyword(s):  
Hydrogen Bonding ◽  
Ir Spectroscopy ◽  
Elemental Analysis ◽  
Coordination Compounds ◽  
Hydroxyl Groups ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Supramolecular Networks ◽  
Photoluminescence Studies

AbstractThree cadmium(II) coordination compounds, [Cd(pyip)2(CH3COO)2] (1), [Cd(pyip)2(cis-OH)2]·H2O (2) and [Cd(pyip)2(trans-OH)2]·3H2O (3), based on 2-(pyridin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (pyip) have been synthesized by a hydrothermal method and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. Compounds 1, 2 and 3 all appear as monomeric entities, which are further assembled into supramolecular networks by hydrogen bonding interactions. The Cd(II) centers in compounds 2 and 3 lie in distinct octahedral environments with the hydroxyl groups in cis- and trans-positions, respectively, leading to the generation of different structures . Photoluminescence studies of compounds 1–3 were also carried out.

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes

CrystEngComm ◽  
2016 ◽  
Vol 18 (1) ◽  
pp. 102-112 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Antonio Bauzá ◽  
Antonio Rodríguez-Diéguez ◽  
Piotr Garczarek ◽  
Werner Kaminsky ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray

Five Zn(ii) complexes based on a N4O core carbohydrazone ligand have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

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