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 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.

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.

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 Fluorescence Properties and Density Functional Theory Calculation of a Structurally Characterized Heterotetranuclear [ZnII2–SmIII2] 4,4′-Bipy-Salamo-Constructed Complex

Crystals ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 602 ◽  
Author(s):  
Xiao-Xin An ◽  
Chang Liu ◽  
Zhuang-Zhuang Chen ◽  
Ke-Feng Xie ◽  
Yang Zhang
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Fluorescence Properties ◽  
X Ray Diffraction ◽  
One Pot ◽  
Functional Theory ◽  
X Ray ◽  
The One

A new heterotetranuclear complex, [{Zn(L)Sm(NO3)3}2(4,4′-bipy)]·2CH3OH, was synthesized via an unsymmetrical single salamo-like ligand H2L: 6-methoxy-6′-ethoxy-2,2′-[ethylenedioxybis(azinomethyl)]diphenol, with Zn(OAc)2·2H2O, Sm(NO3)3·6H2O, and 4,4′-bipyridine by the one-pot method. The [ZnII2–SmIII2] complex was validated via elemental analysis, powder X-ray diffraction (PXRD) analysis, infrared spectroscopy, and ultraviolet–visible (UV–Vis) absorption spectroscopy. The X-ray single crystal diffraction analysis of the [ZnII2–SmIII2] complex was carried out via X-ray single-crystal crystallography. The crystal structure and supramolecular features were discussed. In addition, while studying the fluorescence properties of the [ZnII2–SmIII2] complex, the density functional theory (DFT) calculation of its structure was also performed.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

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