A DFT study on Dichloro{(E)-4-dimethylamino-N′-[(pyridin-2 yl)methylidene-κN]benzohydrazide-κO}M2+ (M=Zn, Cu, Ni and Co) complexes: Effect of the metal over association energy and complex geometry

The molecular geometry of (E)-4-dimethylamino-N′-[(pyridin-2-yl)methylidene- N]benzohydrazide (C15H16N4O) complexed with M2+ (M=Zn, Cu, Ni, Fe, Mn, Ca and Co) ions were calculated, using density functional theory (B3LYP) with 6-31G(d, p) basis set. Vibrational frequencies were computed in order to v...

Full description

Autores:
Gordillo Varela, Mónica Andrea
Gutiérrez Gómez, Gustavo Adolfo
Chaur Valencia, Manuel Noé
Tipo de recurso:
Article of journal
Fecha de publicación:
2016
Institución:
Universidad Nacional de Colombia
Repositorio:
Universidad Nacional de Colombia
Idioma:
spa
OAI Identifier:
oai:repositorio.unal.edu.co:unal/66277
Acceso en línea:
https://repositorio.unal.edu.co/handle/unal/66277
http://bdigital.unal.edu.co/67301/
Palabra clave:
54 Química y ciencias afines / Chemistry
Hydrazones
Binding energies
Single-Point
DFT
complexes
hidrazona
asociación de energía
SPE
DFT
complejos
Rights
openAccess
License
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