Theoretical studies of decavanadate containing copper(II) complexes

Vol 2, 2023 - 165174
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Abstract

[{Cu2(cyclen)2}(H2V10O28)]·6H2O (CuV10), cyclen = 1,4,7,10-tetraazacyclododecane (A) was studied.
A presents unusual Cu V10 bonds that were explored through computational methods NCI and IGM.
The formation of the A complex is due to the Cu-O interaction and to multiple bonds stabilization.

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Institutions
  • 1 Universidade Federal do Paraná – Campus Palotina / Setor de Exatas / Departamento de Química
  • 2 Quimica / Setor Ciencias Exatas / Universidade Federal do Paraná
  • 3 Universidade Federal do Paraná
  • 4 Dipartimento di Ingegneria Industriale / Chimica / Universitat degli Studi Firenzi
  • 5 Universitat degli Studi Firenzi
Track
  • Chemical Reactivity
Keywords
Independent Gradient Model; IBSI; Non-covalent interactions