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.

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 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.

scholarly journals Ab initio and DFT study on Cu (II) complex salicylate derivative

2014 ◽  
Vol 70 (a1) ◽  
pp. C1442-C1442
Author(s):  
Karthikeyan Natarajan ◽  
Sathya Duraisamy ◽  
Sivakumar Kandasamy
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

X -ray diffraction becomes a routine process these decades for determining crystal structure of the materials. Most of the crystal structures solved nowadays is based on single crystal X-ray diffraction because it solves the crystal and molecular structures from small molecules to macro molecules without much human intervention. However it is difficult to grow single crystals of sufficient size and quality for conventional single-crystal X-ray diffraction studies. In such cases it becomes essential that structural information can be determined from powder diffraction data. With the recent developments in the direct-space approaches for structure solution, ab initio crystal structure analysis of molecular solids can be accomplished from X-ray powder diffraction data. It should be recalled that crystal structure determination from laboratory X-ray powder diffraction data is a far more difficult task than that of its single-crystal counterpart, particularly when the molecule possesses considerable flexibility or there are multiple molecules in the asymmetric unit. Salicylic acid and its derivatives used as an anti-inflammatory drug are known for its numerous medicinal applications. In our study, we synthesized mononuclear copper (II) complex of salicylate derivative. The structural characterization of the prepared compound was carried out using powder X-ray diffraction studies. Crystal structure of the compound has been solved by direct-space approach and refined by a combination of Rietveld method using TOPAS Academic V4.1. Density Functional Theory (DFT) calculations have to be carried in the solid state for the compound using GaussianW9.0 in the frame work of a generalized-gradient approximation (GGA). The geometry optimization was to be performed using B3LYP density functional theory. The atomic coordinates were taken from the final X-ray refinement cycle.

Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A–D Supported by Single-Crystal X-ray Diffraction and Density Functional Theory Analysis

2020 ◽  
Vol 83 (1) ◽  
pp. 105-110 ◽  
Author(s):  
Samuele Sala ◽  
Gareth L. Nealon ◽  
Alexandre N. Sobolev ◽  
Jane Fromont ◽  
Oliver Gomez ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Theory Analysis ◽  
Functional Theory ◽  
X Ray

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.

scholarly journals Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

2018 ◽  
Author(s):  
Nathaniel W. Falb ◽  
Jennifer N. Neu ◽  
Tiglet Besara ◽  
Jeffrey B. Whalen ◽  
David J. Singh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Crystal Synthesis

Single crystal synthesis of a new nitride-hydride Ba3CrN3H. X-ray diffraction, nuclear magnetic resonance, and bond-valance sum and density functional theory calculations confirmed the presence and location of the anionic hydrogen in this compound.

scholarly journals Synthesis of dinucleoside acylphosphonites by phosphonodiamidite chemistry and investigation of phosphorus epimerization

2015 ◽  
Vol 11 ◽  
pp. 184-191 ◽  
Author(s):  
William H Hersh
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Inversion Barrier ◽  
Functional Theory ◽  
Acyl Chlorides ◽  
X Ray

The reaction of the diamidite, (iPr2N)2PH, with acyl chlorides proceeds with the loss of HCl to give the corresponding acyl diamidites, RC(O)P(N(iPr)2)2 (R = Me (7), Ph (9)), without the intervention of sodium to give a phosphorus anion. The structure of 9 was confirmed by single-crystal X-ray diffraction. The coupling of the diamidites 7 and 9 with 5′-O-DMTr-thymidine was carried out with N-methylimidazolium triflate as the activator to give the monoamidites 3′-O-(P(N(iPr)2)C(O)R)-5′-O-DMTr-thymidine, and further coupling with 3′-O-(tert-butyldimethylsilyl)thymidine was carried out with activation by pyridinium trifluoroacetate/N-methylimidazole. The new dinucleoside acylphosphonites could be further oxidized, hydrolyzed to the H-phosphonates, and sulfurized to give the known mixture of diastereomeric phosphorothioates. The goal of this work was the measurement of the barrier to inversion of the acylphosphonites, which was expected to be low by analogy to the low barrier found in acylphosphines. However, the barrier was found to be high as no epimerization was detected up to 150 °C, and consistent with this, density functional theory calculations give an inversion barrier of over 40 kcal/mol.

scholarly journals Compression behavior of Sm2Ti2O7-pyrochlore up to 50 GPa: single-crystal X-ray diffraction and density functional theory calculations

2014 ◽  
Vol 59 (36) ◽  
pp. 5278-5282 ◽  
Author(s):  
Björn Winkler ◽  
Alexandra Friedrich ◽  
Wolfgang Morgenroth ◽  
Eiken Haussühl ◽  
Victor Milman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Compression Behavior ◽  
X Ray

scholarly journals Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

2018 ◽  
Author(s):  
Nathaniel W. Falb ◽  
Jennifer N. Neu ◽  
Tiglet Besara ◽  
Jeffrey B. Whalen ◽  
David J. Singh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Crystal Synthesis

Single crystal synthesis of a new nitride-hydride Ba3CrN3H. X-ray diffraction, nuclear magnetic resonance, and bond-valance sum and density functional theory calculations confirmed the presence and location of the anionic hydrogen in this compound.

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.

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