Concepedia

Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

Tuncay Karakurt, Muharrem Di̇nçer, A. Çetin, M. Şekerci

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2010 · 87 citations · 32 references

Concepts

Natural SciencesChemical BondSpectra-structure CorrelationOrganic ChemistryQuantum ChemistryChemistryChemical Shift AssignmentsHeterocycle ChemistryVibrational BandsBiophysics

References

32

<i>ORTEP</i>-3 for Windows - a version of<i>ORTEP</i>-III with a Graphical User Interface (GUI)

Louis J. Farrugia · Journal of Applied Crystallography · 1997 · 19.9K citations

X-ray Crystallography, Crystal Structure, Natural Sciences +12

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

R. Ditchfield, Warren J. Hehre, John A. Pople · The Journal of Chemical Physics · 1971 · 10.4K citations

Extended Basis Set, Engineering, Theoretical Inorganic Chemistry +23

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.7K citations

Magnetic Resonance, Altmetric Attention Score, Computational Chemistry +17

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

Self-consistent perturbation theory of diamagnetism

R. Ditchfield · Molecular Physics · 1974 · 4.4K citations

Spintronics, Nuclear Magnetic Shielding, Engineering +15