Concepedia

Theoretical study of the mechanism and regioselectivity of the 1,3-dipolar cycloaddition of diazomethane with methyl acrylate using theoretical approaches

Wafaa Benchouk, Sidi Mohamed Mekelleche

Journal of Molecular Structure THEOCHEM · 2008 · 20 citations · 82 references

Concepts

Theoretical StudyEngineeringHeterocyclicOrganic ChemistryOrganometallic CatalysisChemistryHeterocycle ChemistryTheoretical ApproachesSynthetic ChemistryBiomolecular EngineeringMethyl Acrylate

References

82

Density-functional theory of atoms and molecules

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

Engineering, Physics, Natural Sciences +7

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.1K citations

Electrophilicity Index, Chemical Hardness, Engineering +14

The path of chemical reactions - the IRC approach

Kenichi Fukui · Accounts of Chemical Research · 1981 · 6.4K citations

Engineering, Chemical Analysis, Altmetric Attention Score +19

Reaction path following in mass-weighted internal coordinates

Carlos González, H. Bernhard Schlegel · The Journal of Physical Chemistry · 1990 · 5.9K citations

Engineering, Altmetric Attention Score, Bibliometrics +18

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

Curt M. Breneman, Kenneth B. Wiberg · Journal of Computational Chemistry · 1990 · 4.8K citations

Engineering, Physics, Molecular Electrostatic Potentials +15