Details

Autor(en) / Beteiligte

• Janicki, Slawomir Z
• Petillo, Peter A

Titel

Acid−Base-Driven Multilevel Switching of Electronic Coupling in 2,4-Dimethylene Five-Member Heterocycles

Ist Teil von

• The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-09, Vol.104 (35), p.8224-8226

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2000

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The ground state multiplicity of 2,4-dimethylene five-member heterocycles is dependent on the protonation of the heteroatom. The relative singlet and triplet energy at π-CASSCF-optimized geometries varies and is dependent on the number of protons attached to the heteroatom. The 2,4-dimethylenecyclopentadiene anion (X = CH-) and the 2,4-dimethylenepyrrole anion (X = N-) are ground state singlets while the 2,4-dimethylenecyclopentadiene (X = CH2) and 2,4-dimethylenepyrrole cation (X = NH2 +) are ground state triplets. The neutral 2,4-dimethylenepyrrole (X = NH) is a ground state triplet with a weaker preference than that calculated for the 2,4-dimethylenepyrrole cation. Similarly, the protonated 2,4-dimethylenefurane (X = OH+) is a strongly preferred ground state triplet while the neutral 2,4-dimethylenefurane (X = OH) has a weaker preference for the triplet ground state. Analogous relationships exist for the systems with the third-row elements. These properties of the 2,4-dimethylene five-member heterocycles allow for the construction of molecular organic ferromagnets with pH-controlled magnetism.