Concepedia

Experimental (FT-IR and FT-Raman) and theoretical (HF and DFT) investigation, NMR, NBO, electronic properties and frequency estimation analyses on 2,4,5-trichlorobenzene sulfonyl chloride

R. Gayathri, M. Arivazhagan

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2012 · 12 citations · 57 references

DOI

Concepts

References

57

Density-functional theory of atoms and molecules

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

, , +12

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.7K citations

, , +14

Optimization of equilibrium geometries and transition structures

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

, , +14

Frontier Orbitals and Organic Chemical Reactions

Journal of Molecular Structure · 1979 · 3.4K citations

, , +13

Introduction to infrared and Raman spectroscopy

Upali A. Jayasooriya · Spectrochimica Acta Part A Molecular Spectroscopy · 1991 · 3K citations

, , +12