A quest for stable bicyclic carbenes with one, two, and three carbenic centers at theoretical level

We have scrutinized eighteen new derivatives of carbenes with one, two, and three carbenic centers and compared their structural and thermodynamic parameters, at B3LYP/6-311++G** level of theory. All novel carbene scrutinized show singlet ground stat, and the highest stability belongs to 1,2,3,4-tet...

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Veröffentlicht in:	Structural chemistry 2021-06, Vol.32 (3), p.1105-1112
Hauptverfasser:	Abedini, Nastaran, Kassaee, Mohamad Z.
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbenes Chemical bonds Chemistry Chemistry and Materials Science Computer Applications in Chemistry Covalent bonds Molecular orbitals Nitrogen Original Research Physical Chemistry Stability analysis Theoretical and Computational Chemistry
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