Atom tunneling in chemistry
Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
Quantum Dynamical Investigation of Dihydrogen–Hydride Exchange in a Transition-Metal Polyhydride Complex
The ongoing shift toward clean, sustainable energy is a primary driving force behind
hydrogen fuel research. Safe and effective storage of hydrogen is a major challenge …
hydrogen fuel research. Safe and effective storage of hydrogen is a major challenge …
Mechanism of Ni N-heterocyclic carbene catalyst for C–O bond hydrogenolysis of diphenyl ether: a density functional study
B Sawatlon, T Wititsuwannakul… - Dalton …, 2014 - pubs.rsc.org
Catalysts for aromatic C–O bond activation can potentially be used for the lignin degradation
process. We investigated the mechanisms of C–O bond hydrogenolysis of diphenyl ether …
process. We investigated the mechanisms of C–O bond hydrogenolysis of diphenyl ether …
“On‐the‐fly” Crystal: How to reliably and automatically characterize and construct potential energy surfaces
In this work, the Crystal code, developed previously by the authors to find “holes” as well as
legitimate transition states in existing potential energy surface (PES) functions [JPC Lett. 11 …
legitimate transition states in existing potential energy surface (PES) functions [JPC Lett. 11 …
Synthesis of iron hydride complexes relevant to hydrogen isotope exchange in pharmaceuticals
RP Yu, JM Darmon, SP Semproni, ZR Turner… - …, 2017 - ACS Publications
Addition of H2 gas to the bis (arylimidazolin-2-ylidene) pyridine iron bis (dinitrogen) complex
(H4-iPrCNC) Fe (N2) 2 resulted in facile oxidative addition of the H–H bond to yield a …
(H4-iPrCNC) Fe (N2) 2 resulted in facile oxidative addition of the H–H bond to yield a …
Free H2 Rotation vs Jahn–Teller Constraints in the Nonclassical Trigonal (TPB)Co–H2 Complex
WA Gunderson, DLM Suess, H Fong… - Journal of the …, 2014 - ACS Publications
Proton exchange within the M–H2 moiety of (TPB) Co (H2)(Co–H2; TPB= B (o-C6H4P i Pr2)
3) by 2-fold rotation about the M–H2 axis is probed through EPR/ENDOR studies and a …
3) by 2-fold rotation about the M–H2 axis is probed through EPR/ENDOR studies and a …
Effects of geometry and electronic structure on the molecular self-assembly of naphthyl-based dimers
M Šepelj, U Baumeister, T Ivšić… - The Journal of Physical …, 2013 - ACS Publications
Three new series of symmetric dimers containing a naphthoyloxybenzyl (NB),
benzoyloxynaphthyl (BN), and naphthoyloxysalicyl (NS) mesogenic core linked to an …
benzoyloxynaphthyl (BN), and naphthoyloxysalicyl (NS) mesogenic core linked to an …
HSO4− sensing based on proton transfer in H-bonding complexes
M Alešković, N Basarić, N Došlić, V Tomišić… - Supramolecular …, 2014 - Taylor & Francis
Aminophenyl-substituted adamantane-dipyrromethane receptors 1 and 2 and
aminophenylpyrrole 3 showed a very pronounced and unique UV spectral response with in …
aminophenylpyrrole 3 showed a very pronounced and unique UV spectral response with in …
HH Bond activation
R Mas-Ballesté, A Lledós - … Inorganic Chemistry II (Second …, 2013 - portalrecerca.uab.cat
Dihydrogen is an essentially inert molecule that needs to be activated to take part in
chemical transformations. This chapter outlines, with a mechanistic perspective, the …
chemical transformations. This chapter outlines, with a mechanistic perspective, the …