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 The N-atom in [N(PR3)2]+ cations (R = Ph, Me) can act as electron donor for (pseudo) anti-electrostatic interactions

CrystEngComm ◽  
2015 ◽  
Vol 17 (20) ◽  
pp. 3768-3771 ◽  
Author(s):  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Tiddo J. Mooibroek ◽  
Jan Reedijk
Keyword(s):  
Hydrogen Bonding ◽  
Electron Donor ◽  
Molecular Hydrogen ◽  
Electrostatic Interactions ◽  
Lone Pair ◽  
Dft Study ◽  
Nitrogen Lone Pair

A CSD analysis and DFT study reveal that the nitrogen lone-pair in [N(PPh3)2]+ is partially intact and involved in intramolecular hydrogen bonding.

scholarly journals Hydrogen bonding between ethynyl aromates and triethylamine: IR spectroscopic and computational study

2019 ◽  
Vol 209 ◽  
pp. 288-294 ◽  
Author(s):  
Danijela Bakarić ◽  
Josipa Alerić ◽  
Tijana Parlić-Risović ◽  
Jens Spanget-Larsen
Keyword(s):  
Hydrogen Bonding ◽  
Computational Study ◽  
Ir Spectroscopic

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 A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

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.

On hydrogen bonding in 2-amino-3-hydroxymethyl-1,3-propane diol (TRIS) – variable temperature neutron single crystal and DFT study

2007 ◽  
Vol 222 (10) ◽  
Author(s):  
L'ubomír Smrčok ◽  
Paula M. Briggs Piccoli ◽  
A. J. Schultz ◽  
Mariana Sládkovičová ◽  
Pavel Mach
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Variable Temperature ◽  
Dft Study
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