Concepedia

Theoretical and experimental spectroscopic studies and analysis for wave function on N-phenylmorpholine-4-carboxamide benzene-1,2-diamine with computational techniques

Ranjith Balu, Anthoniammal Panneerselvam, Gautham Devendrapandi, Jothi Ramalingam Rajabathar, Hamad A. Al‐Lohedan, Daifallah M. Aldhayan

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2023 · 17 citations · 29 references

DOI

Concepts

References

29

Multiwfn: A multifunctional wavefunction analyzer

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

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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

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

, , +14

A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons

Kenichi Fukui, Teijiro Yonezawa, Haruo Shingu · The Journal of Chemical Physics · 1952 · 2.3K citations · Full text

, , +16

Absolute electronegativity and hardness: applications to organic chemistry

Ralph G. Pearson · The Journal of Organic Chemistry · 1989 · 872 citations

, , +5