Concepedia

(Pre)association as a crucial step for computational prediction and analysis of the catalytic activity of σ-hole donating organocatalysts

Denis A. Polonnikov, Mikhail V. Il’in, Yana V. Safinskaya, Irina S. Aliyarova, Alexander S. Novikov, Dmitrii S. Bolotin

Organic Chemistry Frontiers · 2022 · 28 citations · 57 references

DOI

Concepts

Abstract

A suitable model for computational study giving reliable estimation of the catalytic effect of σ-hole donating organocatalysts is suggested.

References

57

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

, , +15

<i>OLEX2</i>: a complete structure solution, refinement and analysis program

Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea et al. · Journal of Applied Crystallography · 2009 · 31.6K citations

, , +16

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

<i>SHELXT</i>– Integrated space-group and crystal-structure determination

George M. Sheldrick · Acta Crystallographica Section A Foundations and Advances · 2014 · 28.6K citations · Full text

, , +16

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

, , +17