Concepedia

Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion

Luís R. Domingo, Ahmad Seif, Elham Mazarei, Temer S. Ahmadi

Computational and Theoretical Chemistry · 2021 · 12 citations · 32 references

DOI

Concepts

References

32

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

, , +12

<b>Hard and Soft Acids and Bases</b>

Ralph G. Pearson · Journal of the American Chemical Society · 1963 · 10.2K citations

, , +5

A simple measure of electron localization in atomic and molecular systems

Axel D. Becke, Kenneth E. Edgecombe · The Journal of Chemical Physics · 1990 · 7K citations

, , +17

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

, , +14

Density functional approach to the frontier-electron theory of chemical reactivity

Robert G. Parr, Weitao Yang · Journal of the American Chemical Society · 1984 · 3.6K citations

, , +8