Framework Solids Based on Copper(II) Halides (Cl/Br) and Methylene-Bridged Bis(1-hydroxybenzotriazole): Synthesis, Crystal Structures, Magneto-Structural Correlation, and Density Functional Theory (DFT) Studies

2012 ◽  
Vol 51 (19) ◽  
pp. 10148-10157 ◽  
Author(s):  
Ashok Sasmal ◽  
Shyamapada Shit ◽  
Corrado Rizzoli ◽  
Hongfeng Wang ◽  
Cédric Desplanches ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Structures ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Structural Correlation

Experimental and density functional theory (DFT) studies on the interactions of Ru(ii) polypyridyl complexes with the RAN triplex poly(U)˙poly(A)*poly(U)

Metallomics ◽  
2014 ◽  
Vol 6 (11) ◽  
pp. 2148-2156 ◽  
Author(s):  
Hong Zhang ◽  
Xuewen Liu ◽  
Xiaojun He ◽  
Ying Liu ◽  
Lifeng Tan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Polypyridyl Complexes

In this paper, the binding of two Ru(ii) complexes with poly(U)˙poly(A)*poly(U) was studied. Furthermore, the effect of factors on the binding difference is discussed.

scholarly journals Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

2014 ◽  
Vol 70 (6) ◽  
pp. 1020-1032 ◽  
Author(s):  
Jacco van de Streek ◽  
Marcus A. Neumann
Keyword(s):  
Density Functional Theory ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Energy Minimization ◽  
Molecular Crystal ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
High Quality ◽  
Functional Theory ◽  
Atomic Coordinates

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study

2021 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Hydrogenation ◽  
Dft Studies ◽  
Functional Theory ◽  
Preferential Pathways

CO2 hydrogenation to CH3OH is a crucial conversion for several purposes. Density functional theory (DFT) studies have been performed to explore the mechanistic pathways of newly reported CO2 capture and...

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

2021 ◽  
Author(s):  
Dong Tian ◽  
Steven R. Denny ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Shyam Kattel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Studies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Future Outlook ◽  
Transition Metal Carbides

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

Mechanistic insights into n-BuLi mediated phospha-Brook rearrangement

2019 ◽  
Vol 43 (25) ◽  
pp. 9886-9890
Author(s):  
Santosh Ranga ◽  
Manab Chakravarty ◽  
Tanmay Chatterjee ◽  
Subhas Ghosal
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Brook Rearrangement ◽  
Plausible Mechanism

A plausible mechanism for n-BuLi mediated phospha-Brook rearrangement is proposed and substantiated with the help of 31P-NMR and Density Functional Theory (DFT) studies.

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations

2009 ◽  
Vol 87 (10) ◽  
pp. 1492-1498 ◽  
Author(s):  
Melissa Gajewski ◽  
Mariusz Klobukowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alkaline Earth ◽  
Dft Studies ◽  
Functional Theory ◽  
Alkaline Earth Cations ◽  
Ethylenediamine Tetraacetate

Density functional theory (DFT) calculations for M–(C10H12N2O84–) and M–(H2O)6, where M = Na+, K+, Rb+, Mg2+, Ca2+, and Sr2+, and (C10H12N2O84–) = EDTA4–, were carried out at both all-electron and pseudopotential levels. Results from these four methods were compared, and it was found that the ions bind to EDTA4– with selectivity of Mg2+ > Ca2+ > Sr2+ > Na+ > K+ > Rb+.

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