Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
Many reactions of transition metal compounds involve a change in spin. These reactions
may proceed faster, slower—or at the same rate as—otherwise equivalent processes in …
may proceed faster, slower—or at the same rate as—otherwise equivalent processes in …
On the accuracy of density functional theory in transition metal chemistry
JN Harvey - Annual Reports Section" C"(Physical Chemistry), 2006 - pubs.rsc.org
Density Functional Theory has become very widely used to study the electronic structure
and related properties of transition metal complexes. Despite the many successes obtained …
and related properties of transition metal complexes. Despite the many successes obtained …
When and how do diaminocarbenes dimerize?
RW Alder, ME Blake, L Chaker… - Angewandte Chemie …, 2004 - Wiley Online Library
No example of a simple uncatalyzed dimerization of a diaminocarbene has been clearly
established, so it is timely to ask what factors control the thermodynamics of this reaction …
established, so it is timely to ask what factors control the thermodynamics of this reaction …
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
The phenyl cation is known to have two low-energy minima, corresponding to 1 A 1 and 3 B
1 states, the first of which is more stable by ca. 25 kcal/mol. The minimum energy crossing …
1 states, the first of which is more stable by ca. 25 kcal/mol. The minimum energy crossing …
Mechanism of the Hydrogenation of Ketones Catalyzed by trans-Dihydrido(diamine)ruthenium(II) Complexes
K Abdur-Rashid, SE Clapham, A Hadzovic… - Journal of the …, 2002 - ACS Publications
The complexes trans-RuH (Cl)(tmen)(R-binap)(1) and (OC-6− 43)-RuH (Cl)(tmen)(PPh3) 2
(2) are prepared by the reaction of the diamine NH2CMe2CMe2NH2 (tmen) with RuH …
(2) are prepared by the reaction of the diamine NH2CMe2CMe2NH2 (tmen) with RuH …
Understanding the kinetics of spin-forbidden chemical reactions
JN Harvey - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
Many chemical reactions involve a change in spin-state and are formally forbidden. This
article summarises a number of previously published applications showing that a form of …
article summarises a number of previously published applications showing that a form of …
[PDF][PDF] High-accuracy computation of reaction barriers in enzymes
QM/MM geometry optimisations of transition states and corresponding reactants were
performed using B3LYP/6-31G*/CHARMM [1] and B3LYP/TZVP/GROMOS [2] for CM (16 …
performed using B3LYP/6-31G*/CHARMM [1] and B3LYP/TZVP/GROMOS [2] for CM (16 …
Understanding the reactivity of transition metal complexes involving multiple spin states
In coordination chemistry, many reactions involve several electronic states, in particular
states of different spin. This phenomenon of 'Multiple-State Reactivity'has been recognized …
states of different spin. This phenomenon of 'Multiple-State Reactivity'has been recognized …
DFT computation of relative spin-state energetics of transition metal compounds
N Kaltsoyannis, JE McGrady, JN Harvey - Principles and applications of …, 2004 - Springer
DFT is often used to predict the energetics of transition metal compounds. In particular,
energy differences between states of different spin are of great interest. This review …
energy differences between states of different spin are of great interest. This review …
The importance of health belief models in determining self‐care behaviour in diabetes
JN Harvey, VL Lawson - Diabetic Medicine, 2009 - Wiley Online Library
Patients' self‐care behaviours have a major role in diabetes management. Diabetes
education provides the required knowledge, but despite this, self‐care is often suboptimal …
education provides the required knowledge, but despite this, self‐care is often suboptimal …