High-Resolution EXAFS of the Active Site of Human Sulfite Oxidase:  Comparison with Density Functional Theory and X-ray Crystallographic Results

2006 ◽  
Vol 45 (2) ◽  
pp. 493-495 ◽  
Author(s):  
Hugh H. Harris ◽  
Graham N. George ◽  
K. V. Rajagopalan
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Active Site ◽  
Density Functional ◽  
Sulfite Oxidase ◽  
Functional Theory ◽  
X Ray ◽  
Human Sulfite Oxidase

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

2013 ◽  
Vol 15 (48) ◽  
pp. 20911 ◽  
Author(s):  
Frederico A. Lima ◽  
Ragnar Bjornsson ◽  
Thomas Weyhermüller ◽  
Perumalreddy Chandrasekaran ◽  
Pieter Glatzel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

scholarly journals Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

2017 ◽  
Vol 19 (2) ◽  
pp. 1551-1559 ◽  
Author(s):  
Marco Taddei ◽  
Davide Tiana ◽  
Nicola Casati ◽  
Jeroen A. van Bokhoven ◽  
Berend Smit ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Structure Property Relationships

Structure–property relationships in mixed-linker UiO-66 were disclosed using high-resolution powder X-ray diffraction and density functional theory 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

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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