Theoretical investigation of the impact of ligands on the regiodivergent Rh-catalyzed hydrothiolation of allyl amines

2018 ◽  
Vol 47 (1) ◽  
pp. 150-158 ◽  
Author(s):  
Lingli Han ◽  
Yaping Li ◽  
Tao Liu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
The Impact

The impacts of ligands on regioselectivity were rationalized by using density functional theory calculations.

scholarly journals Surprisingly facile CO2 insertion into cobalt alkoxide bonds: A theoretical investigation

2015 ◽  
Vol 11 ◽  
pp. 1340-1351 ◽  
Author(s):  
Willem K Offermans ◽  
Claudia Bizzarri ◽  
Walter Leitner ◽  
Thomas E Müller
Keyword(s):  
Carbon Dioxide ◽  
Activation Energy ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Activation Barrier ◽  
Density Functional Theory Calculations ◽  
Reaction Energy ◽  
Reaction Step ◽  
Functional Theory

Exploiting carbon dioxide as co-monomer with epoxides in the production of polycarbonates is economically highly attractive. More effective catalysts for this reaction are intensively being sought. To promote better understanding of the catalytic pathways, this study uses density functional theory calculations to elucidate the reaction step of CO2 insertion into cobalt(III)–alkoxide bonds, which is also the central step of metal catalysed carboxylation reactions. It was found that CO2 insertion into the cobalt(III)–alkoxide bond of [(2-hydroxyethoxy)CoIII(salen)(L)] complexes (salen = N,N”-bis(salicyliden-1,6-diaminophenyl)) is exothermic, whereby the exothermicity depends on the trans-ligand L. The more electron-donating this ligand is, the more exothermic the insertion step is. Interestingly, we found that the activation barrier decreases with increasing exothermicity of the CO2 insertion. Hereby, a linear Brønsted–Evans–Polanyi relationship was found between the activation energy and the reaction energy.

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies

2007 ◽  
Vol 365 (1855) ◽  
pp. 1435-1452 ◽  
Author(s):  
Demetrio A da Silva Filho ◽  
Veaceslav Coropceanu ◽  
Denis Fichou ◽  
Nadine E Gruhn ◽  
Tonja G Bill ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Backbone Flexibility ◽  
Relaxation Energy ◽  
Functional Theory ◽  
The Impact

Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

Fused Heterocyclic Aromatics as Potential Organic Semiconductors: a Theoretical Study

2008 ◽  
Vol 1091 ◽  
Author(s):  
Faleh Al Tal ◽  
Phuong-T T. Pham ◽  
Mariam Ali Al-Maadeed ◽  
Mamoun M. Bader
Keyword(s):  
Density Functional Theory ◽  
Organic Semiconductors ◽  
Heterocyclic Compounds ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structural Modifications ◽  
Heterocyclic Aromatics ◽  
The Impact

AbstractWe report herein the results of density functional theory calculations of the geometric and electronic structure for a series of fused heterocyclic compounds. These molecules were compared with the corresponding carbocyclic oligoacenes, which are currently being experimentally investigated for use as organic semiconductors. The impact of various structural modifications on this class of compounds on the calculated structures is examined. The results of our calculations reveal that such materials hold exceptional promise as organic semiconductors.

scholarly journals Theoretical investigation of the platinum substrate influence on BaTiO3 thin film polarisation

2019 ◽  
Vol 21 (8) ◽  
pp. 4367-4374 ◽  
Author(s):  
Pierre-Marie Deleuze ◽  
Agnes Mahmoud ◽  
Bruno Domenichini ◽  
Céline Dupont
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Out Of Plane ◽  
Batio3 Thin Film ◽  
Substrate Influence

Density functional theory calculations are performed to study the out-of-plane polarisation in BaTiO3 (BTO) thin films epitaxially grown on platinum.

IMPACT OF GEOMETRY ON THE HYDROGEN STORAGE PROPERTIES OF TITANIUM CARBIDE: A DFT STUDY ON THE MODEL TiC4H4

2007 ◽  
Vol 18 (12) ◽  
pp. 1951-1960
Author(s):  
OSMAN BARIŞ MALCIOĞLU ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structural Geometry ◽  
Functional Theory ◽  
Hydrogen Storage Properties ◽  
Kubas Interaction ◽  
The Impact ◽  
Storage Properties

Transition metals such as titanium are known to attract (molecular) H 2 in some complexes through Kubas interaction. This interaction involves coordination of sigma bonds of the H2 with the transition metal, and it is comparatively strong, allowing promising hydrogen storage applications. In this work, the impact of structural geometry on this coordination is investigated using a model titan–carbide structure ( TiC 4 H 4) by performing density functional theory calculations.

A theoretical investigation of the removal of methylated arsenic pollutants with silicon doped graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28500-28511 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Alejandro Toro-Labbé
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Doped Graphene ◽  
Silicon Doped

Density functional theory calculations show the ability of silicon embedded graphene for the removal of methylated arsenic(iii, v) pollutants.

Theoretical investigation of the strengthening mechanism and precipitation evolution in high strength Al–Zn–Mg alloys

2018 ◽  
Vol 20 (19) ◽  
pp. 13616-13622 ◽  
Author(s):  
W. Xiao ◽  
J. W. Wang ◽  
L. Sun ◽  
X. W. Li ◽  
Z. H. Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
High Strength ◽  
Density Functional Theory Calculations ◽  
Strengthening Mechanism ◽  
Mg Alloys ◽  
Functional Theory ◽  
Solute Atoms

Density-functional theory calculations have been performed to systematically investigate the behaviors of solute atoms in 7000 series Al–Zn–Mg based alloys.

Insights into the Structural Variations in SmNb1-xTaxO4 and HoNb1-xTaxO4¬¬ combined Experimental and Computational Studies

2021 ◽  
Author(s):  
Bryce Mullens ◽  
Maxim Avdeev ◽  
Helen E. A. Brand ◽  
Subrata Mondal ◽  
Ganapathy Vaitheeswaran ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Powder Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Computational Studies ◽  
Structural Variations ◽  
Functional Theory ◽  
The Impact ◽  
Ta Doping

The impact of Ta doping on two orthoniobates SmNbO4 and HoNbO4 has been studied using a combination of high-resolution powder diffraction and Density-Functional Theory calculations. In both ANb1-xTaxO4 (A =...

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