Concepedia

Exocyclic push–pull conjugated compounds. Part 1. Theoretical study of the effect of ring size on the structure, electronic properties and rotational barriers of cyclic analogoues of 1,1-diamino-2,2-dicyanoethylene

Rois Benassi, C Bertarini, E. Kleinpeter, Fabio Taddei, St. Thomas

Journal of Molecular Structure THEOCHEM · 2000 · 28 citations · 28 references

Open access

Concepts

Natural SciencesChemistryPhysicsComputational ChemistryOrganic ChemistryQuantum ChemistryHeterocyclic ChemistryHeterocyclic CompoundsMolecular Orbital TheoryMolecular SymmetryOrganic Electronic MaterialsConjugated MoleculesRing Size EffectsSize-dependent Electronic Properties

References

28

Note on an Approximation Treatment for Many-Electron Systems

CHR. KN. MØLLER, M. S. Plesset · Physical Review · 1934 · 14.6K citations

Natural Sciences, Physics, Quantum Chemistry +11

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

General definition of ring puckering coordinates

Dieter Cremer, J. A. Pople · Journal of the American Chemical Society · 1975 · 7.2K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

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

Natural Sciences, Chemistry, Physics +17

Ab initio molecular orbital theory

Journal of Molecular Structure THEOCHEM · 1987 · 4.5K citations

Natural Sciences, Chemistry, Computational Chemistry +5