scholarly journals Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations

2002 ◽  
Vol 116 (5) ◽  
pp. 2011-2015 ◽  
Author(s):  
U. Bergmann ◽  
J. Bendix ◽  
P. Glatzel ◽  
H. B. Gray ◽  
S. P. Cramer
Keyword(s):  
Single Crystal ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Experimental Results ◽  
X Ray

Thermal-induced transformation of glutamic acid to pyroglutamic acid and self-cocrystallization: a charge–density analysis

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Sehrish Akram ◽  
Arshad Mehmood ◽  
Sajida Noureen ◽  
Maqsood Ahmed
Keyword(s):  
Hydrogen Bonds ◽  
Glutamic Acid ◽  
Single Crystal ◽  
Diffraction Data ◽  
Density Functional ◽  
Quantitative Estimation ◽  
Topological Analysis ◽  
Pyroglutamic Acid ◽  
X Ray Diffraction ◽  
X Ray

Thermal-induced transformation of glutamic acid to pyroglutamic acid is well known. However, confusion remains over the exact temperature at which this happens. Moreover, no diffraction data are available to support the transition. In this article, we make a systematic investigation involving thermal analysis, hot-stage microscopy and single-crystal X-ray diffraction to study a one-pot thermal transition of glutamic acid to pyroglutamic acid and subsequent self-cocrystallization between the product (hydrated pyroglutamic acid) and the unreacted precursor (glutamic acid). The melt upon cooling gave a robust cocrystal, namely, glutamic acid–pyroglutamic acid–water (1/1/1), C5H7NO3·C5H9NO4·H2O, whose structure has been elucidated from single-crystal X-ray diffraction data collected at room temperature. A three-dimensional network of strong hydrogen bonds has been found. A Hirshfeld surface analysis was carried out to make a quantitative estimation of the intermolecular interactions. In order to gain insight into the strength and stability of the cocrystal, the transferability principle was utilized to make a topological analysis and to study the electron-density-derived properties. The transferred model has been found to be superior to the classical independent atom model (IAM). The experimental results have been compared with results from a multipolar refinement carried out using theoretical structure factors generated from density functional theory (DFT) calculations. Very strong classical hydrogen bonds drive the cocrystallization and lend stability to the resulting cocrystal. Important conclusions have been drawn about this transition.

Synthesis, Structure and Magnetism of ErCoIn5

2004 ◽  
Vol 848 ◽  
Author(s):  
Evan Lyle Thomas ◽  
Erin E. Erickson ◽  
Monica Moldovan ◽  
David P. Young ◽  
Julia Y. Chan
Keyword(s):  
Magnetic Properties ◽  
Electrical Resistivity ◽  
Magnetic Susceptibility ◽  
Single Crystal ◽  
Experimental Results ◽  
Flux Growth ◽  
X Ray Diffraction ◽  
Metallic Behavior ◽  
X Ray ◽  
Growth Method

AbstractA new member of the LnMIn5 family, ErCoIn5, has been synthesized by a flux-growth method. The structure of ErCoIn5 was determined by single crystal X-ray diffraction. It crystallizes in the tetragonal space group P4/mmm, Z = 1, with lattice parameters a = 4.5400(4) and c = 7.3970(7) Å, and V = 152.46(2) Å3. Electrical resistivity data show metallic behavior. Magnetic susceptibility measurements show this compound to be antiferromagnetic with TN = 5.1 K. We compare these experimental results with those of LaCoIn5 in an effort to better understand the effect of the structural trends observed on the transport and magnetic properties.

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

scholarly journals Synthesis, Structures and Co-Crystallizations of Perfluorophenyl Substituted β-Diketone and Triketone Compounds

Crystals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 175 ◽  
Author(s):  
Takumi Kusakawa ◽  
Shunichiro Sakai ◽  
Kyosuke Nakajima ◽  
Hidetaka Yuge ◽  
Izabela Rzeznicka ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Elemental Analysis ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Perfluorinated Compounds ◽  
Molecular Conformations ◽  
X Ray

Perfluorophenyl-substituted compounds, 3-hydroxy-1,3-bis(pentafluorophenyl)-2- propen-1-one (H1) and 1,5-dihydroxy-1,5-bis(pentafluorophenyl)-1,4-pentadien-3-one (H22), were prepared in 56 and 30% yields, respectively, and only the enol forms were preferentially obtained among the keto-enol tautomerism. Molecular conformations and tautomerism of the fluorine-substituted compounds were certified based on X-ray crystallographic studies and density functional calculations. The solvent dependency of the absorption spectra was only observed for the fluorinated compounds. The compounds H1 and H22 quantitatively formed co-crystals with the corresponding non-perfluorinated compounds, dibenzoylmethane (H3) and 1,5-dihydroxy-1,5-diphenyl-1,4-pentadien-3-one (H24), respectively, through the arene–perfluoroarene interaction to give the 1:1 co-crystals H1•H3 and H22•H24, which were characterized by X-ray crystallographic and elemental analysis studies.

A cyanide-bridged FeIII–MnII heterobimetallic one-dimensional coordination polymer: synthesis, crystal structure, experimental and theoretical magnetism investigation

2019 ◽  
Vol 75 (11) ◽  
pp. 1475-1481 ◽  
Author(s):  
Wenlong Lan ◽  
Zhen Zhou ◽  
Jie Li ◽  
Yong Dou ◽  
Xiaoyun Hao ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Single Crystal ◽  
Density Functional ◽  
Linear Chain ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
Chain Model ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray

A new cyanide-bridged FeIII–MnII heterobimetallic coordination polymer (CP), namely catena-poly[[[N,N′-(1,2-phenylene)bis(pyridine-2-carboxamidato)-κ4 N,N′,N′′,N′′′]iron(III)]-μ-cyanido-κ2 C:N-[bis(4,4′-bipyridine-κN)bis(methanol-κO)manganese(II)]-μ-cyanido-κ2 N:C], {[FeMn(C18H12N4O2)(CN)2(C10H8N2)2(CH3OH)2]ClO4} n , (1), was prepared by the self-assembly of the trans-dicyanidoiron(III)-containing building block [Fe(bpb)(CN)2]− [bpb2− = N,N′-(1,2-phenylene)bis(pyridine-2-carboxamidate)], [Mn(ClO4)2]·6H2O and 4,4′-bipyridine, and was structurally characterized by elemental analysis, IR spectroscopy, single-crystal X-ray crystallography and powder X-ray diffraction (PXRD). Single-crystal X-ray diffraction analysis shows that CP 1 possesses a cationic linear chain structure consisting of alternating cyanide-bridged Fe–Mn units, with free perchlorate as the charge-balancing anion, which can be further extended into a two-dimensional supramolecular sheet structure via inter-chain π–π interactions between the 4,4′-bipyridine ligands. Within the chain, each MnII ion is six-coordinated by an N6 unit and is involved in a slightly distorted octahedral coordination geometry. Investigation of the magnetic properties of 1 reveals an antiferromagnetic coupling between the cyanide-bridged FeIII and MnII ions. A best fit of the magnetic susceptibility based on the one-dimensional alternating chain model leads to the magnetic coupling constants J 1 = −1.35 and J 2 = −1.05 cm−1, and the antiferromagnetic coupling was further confirmed by spin Hamiltonian-based density functional theoretical (DFT) calculations.

Analysis of X-ray Photoelectron Spectra of Eight Polymers by deMon Density-Functional Calculations Using the Model Oligomers

1996 ◽  
Vol 100 (50) ◽  
pp. 19455-19460 ◽  
Author(s):  
Kazunaka Endo ◽  
Yasuo Kaneda ◽  
Hiroyuki Okada ◽  
Delano P. Chong ◽  
Patrick Duffy
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
X Ray
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