Journal ArticleDOI
Reaction mechanism of the direct carboxylation of methanol to dimethylcarbonate: experimental and theoretical studies
TLDR
In this paper, the formation of DMC from MeOH and CO2 under [Nb(OMe)5]2 catalysis follows a different route (acid-plus-base activation of methanol) with respect to other known catalytic systems such as Sn(IV) and dicyclohexyl carbodiimide (DCC) that promote a double base activation.Abstract:
The formation of dimethylcarbonate (DMC) from MeOH and CO2 under [Nb(OMe)5]2 catalysis follows a different route (“acid-plus-base activation” of methanol) with respect to other known catalytic systems such as Sn(IV) and dicyclohexylcarbodiimide (DCC) that promote a “double-base activation”. The reaction intermediates and related transition states obtained from density functional (DFT) calculations are presented. Experimental data also feature a different reaction mechanism.read more
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Catalysis for the valorization of exhaust carbon: from CO2 to chemicals, materials, and fuels. technological use of CO2.
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Transformation of Carbon Dioxide with Homogeneous Transition-Metal Catalysts: A Molecular Solution to a Global Challenge?
TL;DR: This Review presents an overview of the available homogeneous catalytic routes that use carbon dioxide as a C(1) carbon source for the synthesis of industrial products as well as fine chemicals.
Journal ArticleDOI
Utilisation of CO2 as a chemical feedstock: opportunities and challenges
TL;DR: The utilization of CO(2) as a building block may represent an interesting approach to synthetic methodologies less intensive in carbon and energy.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Book
Purification of laboratory chemicals
TL;DR: Common physical techniques used in purification chemical methods used in Purification purification of organic chemicals Purification of inorganic and metal organic chemicals general methods for the purification classification of classes of compounds and natural products biochemicals and related products as mentioned in this paper.
Journal ArticleDOI
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.