Ethene hydrogenation vs. dimerization over a faujasite-supported [Rh(C2H4)2] complex. A computational study of mechanism

2017 ◽  
Vol 7 (1) ◽  
pp. 102-113 ◽  
Author(s):  
Agalya Govindasamy ◽  
Velina K. Markova ◽  
Alexander Genest ◽  
Notker Rösch
Keyword(s):  
Computational Study ◽  
Dft Study ◽  
Ethene Hydrogenation

A DFT study allows one to understand the selectivity for ethene hydrogenation over dimerization by the well-characterized faujasite-supported [Rh(C2H4)2]+ complex.

scholarly journals Computational study of productive and non-productive cycles in fluoroalkene metathesis

2015 ◽  
Vol 11 ◽  
pp. 2150-2157 ◽  
Author(s):  
Markéta Rybáčková ◽  
Jan Hošek ◽  
Ondřej Šimůnek ◽  
Viola Kolaříková ◽  
Jaroslav Kvíčala
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Cross Metathesis ◽  
High Preference ◽  
The Cross

A detailed DFT study of the mechanism of metathesis of fluoroethene, 1-fluoroethene, 1,1-difluoroethene, cis- and trans-1,2-difluoroethene, tetrafluoroethene and chlorotrifluoroethene catalysed with the Hoveyda–Grubbs 2nd generation catalyst was performed. It revealed that a successful metathesis of hydrofluoroethenes is hampered by a high preference for a non-productive catalytic cycle proceeding through a ruthenacyclobutane intermediate bearing fluorines in positions 2 and 4. Moreover, the calculations showed that the cross-metathesis of perfluoro- or perhaloalkenes should be a feasible process and that the metathesis is not very sensitive to stereochemical issues.

scholarly journals Divergent Reactivity of Indole-Tethered Ynones with Silver(I) and Gold(I) Catalysts: A Combined Synthetic and Computational Study

Synthesis ◽  
2018 ◽  
Vol 50 (24) ◽  
pp. 4829-4836 ◽  
Author(s):  
Jason Lynam ◽  
Richard Taylor ◽  
William Unsworth ◽  
John Liddon ◽  
James Rossi-Ashton ◽  
...  
Keyword(s):  
Ring Opening ◽  
Computational Study ◽  
Dft Study ◽  
Migration Mechanism ◽  
Catalyst Systems

A combined synthetic and computational (DFT) study has been performed to account for the divergent reactivity of indole-tethered ynones when treated with Ag(I) and Au(I) catalysts. The two catalyst systems deliver spirocyclic indolenines and carbazoles, respectively, from the same precursors, with the reaction outcomes believed to be a result of differences in the rates of a key protodemetalation step. A ring-opening/ring-closing isomerisation process is proposed to enable the interconversion of spirocyclic and C-2 annulated indole intermediates, in contrast to the 1,2-migration mechanism tentatively proposed in previous studies.

Ground and excited states of naphthalene–water (naphtha–W6) clusters: a computational study

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28281-28291 ◽  
Author(s):  
Divya Sharma ◽  
Martin J. Paterson
Keyword(s):  
Excited States ◽  
Computational Study ◽  
Dft Study

An MP2 and DFT study of the structures of naphthalene–water hexamer clusters has been performed for both the prism and cage forms of the cluster.

DFT study about the effects of BX3 (X = H, F, Cl and Br) derivatives on the C–H acidity enhancement

2021 ◽  
pp. 1-14
Author(s):  
Parisa Gholamirad ◽  
Morteza Rouhani
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Effective Interaction ◽  
Organic Reactions ◽  
Dft Study ◽  
Boron Compounds ◽  
Derivatives Of

A computational study about the effect of BX3 (X = H, F, Cl and Br) interaction in C–H acidity enhancement of some aldehyde, ketone and imine molecules is performed by B3LYP/6- 311++G(d,p) method in gas phase. The boron derivatives of model molecules show more acidity in comparison with their pure forms. This acidity improvement is attributed to the effective interaction of the C = O/C = N group with the B atom of BX3. The acidity enhancement is according to the BBr3 >  BCl3 >  BF3 >  BH3 order which shows that boron compounds with electron withdrawing groups and especially BBr3 can be used as an effective and promising C–H activator in various organic reactions.

scholarly journals Amidinate based indium(iii) monohalides and β-diketiminate stabilized In(ii)–In(ii) bond: synthesis, crystal structure, and computational study

2020 ◽  
Vol 49 (40) ◽  
pp. 14231-14236
Author(s):  
Samya Banerjee ◽  
Sayan Dutta ◽  
Samir Kumar Sarkar ◽  
Nico Graw ◽  
Regine Herbst-Irmer ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Computational Study ◽  
Dft Study

Synthesis, crystal structure and DFT study of β-diketiminate stabilized In(ii)–In(ii) bond and bis(amidinato)indium(iii) monohalides.

Hydrogen bonding and non-covalent interaction assisted nickel(0) catalysed reversible alkenyl functional group swapping: a computational study

2020 ◽  
Vol 10 (6) ◽  
pp. 1747-1760
Author(s):  
Pooja Jain ◽  
Rahul K. Shukla ◽  
Sourav Pal ◽  
Vidya Avasare
Keyword(s):  
Hydrogen Bonding ◽  
Functional Group ◽  
Computational Study ◽  
Dft Study ◽  
Covalent Interaction

An extensive DFT study is carried out to explore the mechanistic pathways involved in nickel(0) catalysed functional group swapping, where the less substituted N-tosyl allylamine transforms into a more substituted N-tosyl allylamine product.

scholarly journals Computational study of redox active centres of blue copper proteins: a computational DFT study

2008 ◽  
Vol 106 (24) ◽  
pp. 2733-2748 ◽  
Author(s):  
Matěj Pavelka ◽  
Jaroslav V. Burda
Keyword(s):  
Computational Study ◽  
Dft Study ◽  
Copper Proteins ◽  
Blue Copper Proteins ◽  
Blue Copper ◽  
Redox Active ◽  
Active Centres

scholarly journals Structural characterization of α-amino acid complexes of molybdates: a spectroscopic and DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 9010-9018 ◽  
Author(s):  
Lorenzo Biancalana ◽  
Marco Bortoluzzi ◽  
Claudia Forte ◽  
Fabio Marchetti ◽  
Guido Pampaloni
Keyword(s):  
Amino Acids ◽  
Amino Acid ◽  
Aqueous Medium ◽  
Structural Characterization ◽  
Computational Study ◽  
Dft Study ◽  
Amino Acid Complexes

A joint spectroscopic and computational study has allowed us to determine the dinuclear structural core of the products of the reactions between molybdates and α-amino acids in aqueous medium.

Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study

2021 ◽  
Vol 27 (10) ◽  
Author(s):  
Saima Riaz ◽  
Kinza Jaffar ◽  
Mehvish Perveen ◽  
Ayesha Riaz ◽  
Sidra Nazir ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Cardiovascular Diseases ◽  
Therapeutic Potential ◽  
Computational Study ◽  
Dft Study
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