mer-[MCl3(Me2pzH)3] (M=Rh, Ir; Me2pzH=3,5-dimethylpyrazole): X-ray structures, spectroscopic properties, and density functional theory (DFT) calculations

2006 ◽  
Vol 797 (1-3) ◽  
pp. 165-173 ◽  
Author(s):  
Gregory W. Cushing ◽  
William A. Howard ◽  
Keliang Pang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Functional Theory ◽  
X Ray

scholarly journals Substituent Effects in 3,3’ Bipyrazole Derivatives. X-ray Crystal Structures, Molecular Properties and DFT Analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 718-727
Author(s):  
Ibrahim Bouabdallah ◽  
Tarik Harit ◽  
Mahmoud Rahal ◽  
Fouad Malek ◽  
Monique Tillard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
X Ray

The single crystal X-ray structure of new 1,1’-bis(2-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 1, is triclinic P I–, a = 7.7113(8), b = 12.3926(14), c = 12.9886(12) Å, α = 92.008(8), β = 102.251(8), γ = 99.655(9)°. The structural arrangement is compared to that of 5,5’-diisopropyl-3,3’-bipyrazole, 5, whose single crystal structure is found tetragonal I41/a, a = b = 11.684(1), c = 19.158(1) Å. The comparison is also extended to the structures previously determined for 1,1’-bis(2-nitrophenyl)-5,5’-propyl-3,3’-bipyrazole, 2, 1,1’-bis(4-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 3, and 1,1’-bis(benzyl)-5,5’-diisopropyl-3,3’-bipyrazole, 4. Density Functional Theory (DFT) calculations are used to investigate the molecular geometries and to determine the global reactivity parameters. The geometry of isolated molecules and the molecular arrangements in the solid state are analyzed according to the nature of the groups connected to the bipyrazole core.

XRD Multi-Temperatures Study of N,N'-bis(2-Hydroxyethyl)Benzene-1,4-Dicarboxamide

2010 ◽  
Vol 163 ◽  
pp. 256-259
Author(s):  
Gabriela Bednarek ◽  
Maria Nowak ◽  
Joachim Kusz ◽  
Jerzy Ossowski
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Chemical Reactions ◽  
Title Compound ◽  
Density Functional ◽  
Temperature Analysis ◽  
Functional Theory ◽  
X Ray ◽  
The Stability

N,N’ – bis – (2– hydroxy – ethylene) – terephthalamide (BHETA) has been obtained by aminolysis of polyethylene terephthalate (PET) using excess of monoethanoloamine and it has been physicochemically characterized [1]. In this paper there are shown the results of the multi-temperature X-ray measurement which were performed to provide information about the stability of the structure. Detailed temperature analysis of the crystal structure allows us to determine properties of the compound which is very important product of recycling PET wastes in order to use it for further chemical reactions. The structure of the title compound was also modelled by density functional theory (DFT) calculations.

scholarly journals Synthesis Single Crystal X-ray Structure DFT Studies and Hirshfeld Analysis of New Benzylsulfanyl-Triazolyl-Indole Scaffold

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 685 ◽  
Author(s):  
Ahmed T. A. Boraei ◽  
Saied M. Soliman ◽  
Sammer Yousuf ◽  
Assem Barakat
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Single Crystal ◽  
13C Nmr ◽  
Density Functional ◽  
Chemical Shifts ◽  
Functional Theory ◽  
X Ray ◽  
Reactivity Descriptors ◽  
Hirshfeld Analysis

Benzylsulfanyl-triazolyl-indole scaffold was synthesized through coupling of 4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3(2H)-thione and benzyl bromide in EtOH under basic conditions (K2CO3). The benzylation direction was deduced from the 13C NMR signal found at 35.09 ppm, assigned for the methylene carbon of the benzyl group, this value indicates that the benzyl group attacks sulfur, not nitrogen. 1H NMR, 13C NMR, COSY, HMQC, HRMS and X-ray single crystal diffraction analysis were used for structure assignment. The desired compound accomplished in good yield. Hirshfeld analysis revealed the importance of the short N...H (1.994–2.595 Ǻ), S…H (2.282 Ǻ) and C…H (2.670 Ǻ) contacts as well as the weak π-π stacking interactions in the molecular packing of benzylthio-triazolyl-indole scaffold. Its electronic and structural aspects were predicted using density functional theory (DFT) calculations and the reactivity descriptors as well. The Uv-Vis spectral bands were assigned based on the time-dependant density functional theory TD-DFT calculations, while the gauge-including atomic orbitals (GIAO) method was used to predict the 1H and 13C NMR chemical shifts.

X-Ray structures, Mössbauer hyperfine parameters, and molecular orbital descriptions of the phthalocyaninato iron(II) azole complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 894-903
Author(s):  
Dustin E. Nevonen ◽  
Laura S. Ferch ◽  
Victor Y. Chernii ◽  
David E. Herbert ◽  
Johan van Lierop ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Hyperfine Parameters ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography

The electronic structures of a set of PcFe(azole)2 complexes (azole = imidazole, [Formula: see text]-methylimidazole, pyrazole, isoxazole, thiazole, 1,2,4-triazole, 3-amino-1,2,4,-triazole, and 5-amino-1,2,3,4-tetrazole) were examined by Mössbauer spectroscopy and Density Functional Theory (DFT) calculations. In addition, the geometric distortions in these compounds were elucidated by X-ray crystallography for imidazole, pyrazole, and thiazole-containing compounds. Predicted by DFT calculations, Mössbauer hyperfine parameters for all compounds are in reasonable agreement with experimental results, and the influence of the [Formula: see text]-donor and [Formula: see text]-acceptor properties of the axial azoles on the electronic structure of the PcFe(azole)2 complexes is demonstrated by comparison with the reference PcFePy2 compound.

Structural and spectroscopic properties and density functional theory (DFT) calculations of a linearly bridged zinc(II) l-tyrosinato complex

Polyhedron ◽  
2015 ◽  
Vol 85 ◽  
pp. 665-674 ◽  
Author(s):  
Agnieszka Wojciechowska ◽  
Jan Janczak ◽  
Wiktor Zierkiewicz ◽  
Agnieszka Dylong ◽  
Ewa Matczak-Jon
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Functional Theory

scholarly journals Structure and New Substructure of α-Ti2O3: X-ray Diffraction and Theoretical Study

2021 ◽  
Vol 8 (1) ◽  
pp. 3-11
Author(s):  
Soumia Merazka ◽  
Lamia Hammoudi ◽  
Mohammed Kars ◽  
Mohamed Sidoumou ◽  
Thierry Roisnel
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Relative Stability ◽  
Density Functional ◽  
Theoretical Study ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
High Coordination

The Crystal structure of both α-Ti2O3 and its new substructure with a halved c-axis has been investigated by single-crystal X-ray diffraction and density functional theory (DFT) calculations. The α-Ti2O3 substructure described in the R-3m space group, reveals an unusual 12-fold high coordination of Ti atoms forming edge and face-sharing distorted hexagonal prisms TiO12 stacking along the c-axis. The Hubbard-corrections predict a close bandgap for both α-Ti2O3 and its substructure; whereas a comparative study of their relative stability indicates that the substructure is thermodynamically less stable.

Synthesis and properties of tetracyanoquinodimethane derivatives

2018 ◽  
Vol 24 (5) ◽  
pp. 249-254 ◽  
Author(s):  
Lei Zhu ◽  
Haizhen Chang ◽  
Christopher L. Vavallo ◽  
Jianhui Jiang ◽  
Zebing Zeng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Single Crystal ◽  
Organic Semiconductor ◽  
Density Functional ◽  
Semiconductor Materials ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Organic Semiconductor Materials

Abstract Two new aza-acenequinone derivatives 4 and 5 were prepared by cyclocondensation of diamines 2 and 3 with bis(triisopropylsilyl)-dialkynyl-l,2-dione 1. Further reactions of compounds 4 and 5 with malononitrile using the Lehnert reagent afforded corresponding tetracyanoquinodimethane (TCNQ) derivatives 6 and 7. Compounds 4, 6 and 7 were characterized by single crystal X-ray diffraction techniques. Compounds 6 and 7 were studied electrochemically and photochemically. Density functional theory (DFT) calculations on compounds 6 and 7 indicate that both compounds have the potential to be candidates for organic semiconductor materials.

scholarly journals Synthesis, structures, and spectroscopic properties of copper(I) complexes bearing 7-acetamido-4-methyl-1,8-naphthyridin-2-carbaldehyde azine and 1,2-bis(diphenylphosphino)ethane ligands

2009 ◽  
Vol 7 (4) ◽  
pp. 923-928 ◽  
Author(s):  
Shao-Ming Chi ◽  
Yu-Fei Wang ◽  
Xin Gan ◽  
De-Hui Wang ◽  
Wen-Fu Fu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Spectroscopic Properties ◽  
Tetrahedral Geometry ◽  
Functional Theory ◽  
X Ray ◽  
Distorted Tetrahedral Geometry ◽  
Mlct Transition ◽  
Ligand Charge Transfer

AbstractA new ligand napaa (napaa = 7-acetamido-4-methyl-1,8-naphthyridin-2-carbaldehyde azine) and its two dinuclear copper(I) complexes, Cu2(napaa)(dppe)2(ClO4)2 (1) and Cu2(napaa)(PPh3)4(BF4)2 (2) (dppe = 1,2-bis(diphenylphosphino)ethane) and PPh3 = triphenylphosphine) were synthesized and characterized, and the structure of 1 was determined by X-ray crystal analysis. Each copper atom in 1 has a distorted tetrahedral geometry in which the metal center is associated to napaa and dppe ligands displaying chelating coordination modes and the naphthyridine rings of napaa are almost coplanar. The two complexes exhibit similar electronic absorption spectra with λmax at about 366 nm, which can be tentatively assigned to metal-to-ligand charge-transfer (MLCT) transition. The assignment was further supported by density functional theory (DFT) calculations.

Highly Electron-Deficient Pyridinium-Nitrones for Rapid and Tunable Inverse-Electron-Demand Strain-Promoted Alkyne-Nitrone Cycloaddition to Bicyclo[6.1.0]nonyne

2019 ◽  
Author(s):  
Praveen Gunawardene ◽  
Wilson Luo ◽  
Alexander M. Polgar ◽  
John F. Corrigan ◽  
Mark Workentin
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Inverse Electron Demand ◽  
X Ray Crystallography ◽  
Electron Demand

<div> <div> <p>Highly accelerated inverse-electron-demand strain-promoted alkyne-nitrone cycloaddition (IED SPANC) between a sta- ble cyclooctyne (bicyclo[6.1.0]nonyne (BCN)) and nitrones delocalized into a Cα-pyridinium functionality is reported, with the most electron-deficient “pyridinium-nitrone” displaying among the most rapid cycloadditions to BCN that is currently reported. Density functional theory (DFT) and X-ray crystallography are explored to rationalize the effects of N- and Cα-substituent modifications at the nitrone on IED SPANC reaction kinetics and the overall rapid reactivity of pyridinium-delocalized nitrones.</p> </div> </div>

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray
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