Journal ArticleDOI
Scalable synthesis of multi-substituted aryl-phosphonates: Exploring the limits of isoretical expansion and the synthesis of new triazene-based phosphonates
TLDR
In this paper, the development of novel multi-substituted aryl-phosphonate compounds offers promise as new building blocks for metal-organic frameworks (MOFs) materials with excellent properties in regards to por...Abstract:
The development of novel multi-substituted aryl-phosphonate compounds offers promise as new building blocks for metal-organic frameworks (MOFs) materials with excellent properties in regards to por...read more
Citations
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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
Transition metal catalyzed P–C(sp2) constructing couplings
TL;DR: A brief overview of published catalytic systems can be found in this article , where the authors present a brief overview on the most important class of ligands that are used in synthesis, catalysis and other processes.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
Progress in adsorption-based CO2 capture by metal–organic frameworks
TL;DR: Two main challenges of using MOFs in CO(2) capture, the cost of synthesis and the stability toward water vapor, have been analyzed and possible solutions and path forward have been proposed to address the two challenges.
Journal ArticleDOI
Phosphonate and sulfonate metal organic frameworks.
TL;DR: Recent progress in phosphonate and sulfonate MOFs is reviewed with an emphasis on open frameworks and it is shown that their differences likely outweigh their similarities when it comes to their framework structures and properties.