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...
- 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
- Atribución-NoComercial 4.0 Internacional