Theoretical calculations of acid dissociation constants: a review article
KS Alongi, GC Shields - Annual reports in computational chemistry, 2010 - Elsevier
Acid dissociation constants, or pKa values, are essential for understanding many
fundamental reactions in chemistry. These values reveal the deprotonation state of a …
fundamental reactions in chemistry. These values reveal the deprotonation state of a …
Investigation of the Mechanism of C(sp3)−H Bond Cleavage in Pd(0)-Catalyzed Intramolecular Alkane Arylation Adjacent to Amides and Sulfonamides
S Rousseaux, SI Gorelsky, BKW Chung… - Journal of the …, 2010 - ACS Publications
The reactivity of C (sp3)− H bonds adjacent to a nitrogen atom can be tuned to allow
intramolecular alkane arylation under Pd (0) catalysis. Diminishing the Lewis basicity of the …
intramolecular alkane arylation under Pd (0) catalysis. Diminishing the Lewis basicity of the …
Phthalocyanine as a chemically inert, redox-active ligand: structural and electronic properties of a Nb (IV)-oxo complex incorporating a highly reduced phthalocyanine …
This report describes the reduction of a niobium (V) phthalocyanine complex and
investigation of the electronic structure of the resulting products. The reduction of PcNbCl3 …
investigation of the electronic structure of the resulting products. The reduction of PcNbCl3 …
Mechanism and stereoselectivity of the stepwise 1, 3-dipolar cycloadditions between a thiocarbonyl ylide and electron-deficient dipolarophiles: a computational …
The 1, 3-dipolar cycloadditions of a thiocarbonyl ylide to dimethyl 2, 3-dicyanofumarate and
2, 3-dicyanomaleate have been studied with DFT computations. The first C− C bond is …
2, 3-dicyanomaleate have been studied with DFT computations. The first C− C bond is …
The intramolecular charge transfer state in carbonyl-containing polyenes and carotenoids
MM Enriquez, M Fuciman, AM LaFountain… - The Journal of …, 2010 - ACS Publications
Numerous femtosecond time-resolved optical spectroscopic experiments have reported that
the lifetime of the low-lying S1 state of carbonyl-containing polyenes and carotenoids …
the lifetime of the low-lying S1 state of carbonyl-containing polyenes and carotenoids …
Applications of the Cartesian coordinate tensor transfer technique in the simulations of vibrational circular dichroism spectra of oligonucleotides
V Andrushchenko, P Bouř - Chirality, 2010 - Wiley Online Library
The application of the Cartesian coordinate tensor transfer (CCT) technique for simulations
of the IR absorption and vibrational circular dichroism (VCD) spectra of relatively large …
of the IR absorption and vibrational circular dichroism (VCD) spectra of relatively large …
Bis (μ-oxo) dicopper (III) species of the simplest peralkylated diamine: enhanced reactivity toward exogenous substrates
P Kang, E Bobyr, J Dustman, KO Hodgson… - Inorganic …, 2010 - ACS Publications
N, N, N′, N′-tetramethylethylenediamine (TMED), the simplest and most extensively used
peralkylated diamine ligand, is conspicuously absent from those known to form a bis (μ-oxo) …
peralkylated diamine ligand, is conspicuously absent from those known to form a bis (μ-oxo) …
Efficient phenylmercury (II) methylferrocenyldithiocarbamate functionalized dye-sensitized solar cells
V Singh, R Chauhan, A Kumar, L Bahadur… - Dalton …, 2010 - pubs.rsc.org
Two new heterobimetallic phenylmercury (II) dithiocarbamate complexes incorporating the
ferrocenyl moiety (C5H5) Fe (C5H4)(Fc), namely PhHgS2CN (CH2Fc) CH2C5H4N,(1) and …
ferrocenyl moiety (C5H5) Fe (C5H4)(Fc), namely PhHgS2CN (CH2Fc) CH2C5H4N,(1) and …
Effect of deprotonation on absorption and emission spectra of Ru (II)-bpy complexes functionalized with carboxyl groups
Changes in the ground and excited state electronic structure of the [Ru (bpy) 3] 2+(bpy= 2,
2′-bipyridine) complex induced by functionalization of bpy ligands with carboxyl and …
2′-bipyridine) complex induced by functionalization of bpy ligands with carboxyl and …
Mechanism study of the gold-catalyzed cycloisomerization of α-aminoallenes: oxidation state of active species and influence of counterion
RX Zhu, DJ Zhang, JX Guo, JL Mu… - The Journal of …, 2010 - ACS Publications
A computational study with the B3LYP density functional theory was carried out to study the
reaction mechanism for the cycloisomerization of allenes catalyzed by Au (I) and Au (III) …
reaction mechanism for the cycloisomerization of allenes catalyzed by Au (I) and Au (III) …