Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations
We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs)
formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and …
formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and …
Comparative in vitro evaluation of N-heterocyclic carbene gold (I) complexes of the benzimidazolylidene type
R Rubbiani, S Can, I Kitanovic… - Journal of medicinal …, 2011 - ACS Publications
Gold (I) complexes with a 1, 3-diethylbenzimidazol-2-ylidene N-heterocyclic carbene (NHC)
ligand of the type NHC-Au-L (L=-Cl,-NHC, or-PPh3) were comparatively evaluated as …
ligand of the type NHC-Au-L (L=-Cl,-NHC, or-PPh3) were comparatively evaluated as …
Generation and reactivity of aza-oxyallyl cationic intermediates: aza-[4+ 3] cycloaddition reactions for heterocycle synthesis
CS Jeffrey, KL Barnes, JA Eickhoff… - Journal of the American …, 2011 - ACS Publications
Aza-[4+ 3] cycloadditions of putative aza-oxyallyl cationic intermediates and cyclic dienes
are reported. The intermediate is generated by the dehydrohalogenation of α-haloamides …
are reported. The intermediate is generated by the dehydrohalogenation of α-haloamides …
Antioxidant behavior of mearnsetin and myricetin flavonoid compounds—a DFT study
K Sadasivam, R Kumaresan - Spectrochimica Acta Part A: Molecular and …, 2011 - Elsevier
The molecular characteristics of two naturally occurring flavonoid compounds mearnsetin
and myricetin have been computed using density functional theory (DFT) approach with …
and myricetin have been computed using density functional theory (DFT) approach with …
Transition states and energetics of nucleophilic additions of thiols to substituted α, β-unsaturated ketones: substituent effects involve enone stabilization, product …
EH Krenske, RC Petter, Z Zhu… - The Journal of Organic …, 2011 - ACS Publications
CBS-QB3 enthalpies of reaction have been computed for the conjugate additions of MeSH
to six α, β-unsaturated ketones. Compared with addition to methyl vinyl ketone, the reaction …
to six α, β-unsaturated ketones. Compared with addition to methyl vinyl ketone, the reaction …
Influence of the chelate effect on the electronic structure of one-electron oxidized group 10 metal (II)-(disalicylidene) diamine complexes
The neutral and one-electron oxidized group 10 metal, Ni (II), Pd (II) and Pt (II), six-
membered chelate Salpn (Salpn= N, N′-bis (3, 5-di-tert-butylsalicylidene)-1, 3 …
membered chelate Salpn (Salpn= N, N′-bis (3, 5-di-tert-butylsalicylidene)-1, 3 …
Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion
The pro-oxidant activity of aluminum, a nonredox metal, through superoxide formation is
studied by theoretical methods, determining the ESR g-tensor values of O2•–with a variety of …
studied by theoretical methods, determining the ESR g-tensor values of O2•–with a variety of …
Understanding the kinetic solvent effects on the 1, 3‐dipolar cycloaddition of benzonitrile N‐oxide: a DFT study
The kinetic solvent effects on the 1, 3‐dipolar cycloaddition (13DC) of benzonitrile N‐oxide
with cyclopentene [T. Rispens and JBFN Engberts, J. Phys. Org. Chem. 2005; 18, 908–917] …
with cyclopentene [T. Rispens and JBFN Engberts, J. Phys. Org. Chem. 2005; 18, 908–917] …
Comparative assessment of the composition and charge state of nitrogenase FeMo-cofactor
TV Harris, RK Szilagyi - Inorganic chemistry, 2011 - ACS Publications
A significant limitation in our understanding of the molecular mechanism of biological
nitrogen fixation is the uncertain composition of the FeMo-cofactor (FeMo-co) of nitrogenase …
nitrogen fixation is the uncertain composition of the FeMo-cofactor (FeMo-co) of nitrogenase …
Mechanistic studies of ethylene hydrophenylation catalyzed by bipyridyl Pt (II) complexes
BA McKeown, HE Gonzalez, MR Friedfeld… - Journal of the …, 2011 - ACS Publications
Cationic platinum (II) complexes [(t bpy) Pt (Ph)(L)]+[t bpy= 4, 4′-di-tert-butyl-2, 2′-
bipyridyl; L= THF, NC5F5, or NCMe] catalyze the hydrophenylation of ethylene to generate …
bipyridyl; L= THF, NC5F5, or NCMe] catalyze the hydrophenylation of ethylene to generate …