Concepedia

Prediction on the origin of chemoselectivity in Lewis base-mediated competition cyclizations between allenoates and chalcones: a computational study

Qianqian Shi, Wei Wang, Yang Wang, Yu Lan, Changsheng Yao, Donghui Wei

Organic Chemistry Frontiers · 2019 · 24 citations · 60 references

DOI

Concepts

Abstract

The HOMO<sub>TSs</sub> and p-orbital contributions of the center atoms were used to predict the origin of chemoselectivity in this work.

References

60

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

, , +13

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 · 29.2K citations · Full text

, , +16

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.6K citations

, , +19

Density Functionals with Broad Applicability in Chemistry

Yan Zhao, Donald G. Truhlar · Accounts of Chemical Research · 2008 · 7K citations

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

J. Tomasi, Benedetta Mennucci, Éric Cancès · Journal of Molecular Structure THEOCHEM · 1999 · 2.5K citations

, , +12