Concepedia

Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4-methoxybenzylidene)benzohydrazide

D.M. Suresh, D. Sajan, Yun-Peng Diao, Ivan Němec, I. Hubert Joe, V. Bena Jothy

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 12 citations · 31 references

Concepts

Organic Charge-transfer CompoundVibrational SpectraStructural ConformationsIntramolecular Charge TransferNatural SciencesProton-coupled Electron TransferSpectra-structure CorrelationQuantum ChemistryChemistryBiophysics

References

31

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

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

Electron Density, Chemical Thermodynamics, Engineering +13

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 · 6.6K citations

Spectral Theory, Engineering, Scaling Factors +16

An approach to computing electrostatic charges for molecules

U. Chandra Singh, Peter A. Kollman · Journal of Computational Chemistry · 1984 · 3.4K citations

Engineering, Computational Chemistry, Chemistry +18

Introduction to infrared and Raman spectroscopy

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

Optical Properties, Spectroscopy, Natural Sciences +3

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

Michael L. Connolly · Science · 1983 · 2.7K citations

Protein Chemistry, Engineering, Three-dimensional Contour +15