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First-principles study of energetic complexes (II): (5-cyanotetrazolato-N2) pentaammine cobalt (III) perchlorate (CP) and Ni, Fe and Zn analogues
- Source :
- Journal of Molecular Modeling. 18:2855-2860
- Publication Year :
- 2011
- Publisher :
- Springer Science and Business Media LLC, 2011.
-
Abstract
- First-principles methods using the TPSS density functional level of theory with the basis set 6-31G** were applied to study (5-cyanotetrazolato-N(2)) pentaammine cobalt (III) perchlorate (CP) and Ni, Fe and Zn analogues in the gas phase. The optimized lowest-energy geometry of CP was calculated from reported experimental structural data using the TPSS method. The calculated values are in good agreement with those measured by X-ray diffraction. Ni, Fe and Zn analogues were constructed and calculated on the same basis. NBO results showed that the metal-ligand interactions have covalent character. Donor-acceptor analyses predicted that the delocalization energy E(2) decreases from Co to Zn, so the covalent nature of the complexes increases in the order CoFeNiZn. In addition, HOMO-LUMO composition was investigated to determine the stability of the title compounds.
- Subjects :
- Models, Molecular
Inorganic chemistry
Molecular Conformation
Tetrazoles
chemistry.chemical_element
Electronic structure
Catalysis
Inorganic Chemistry
Delocalized electron
Perchlorate
chemistry.chemical_compound
Coordination Complexes
Metals, Heavy
Nitriles
Computer Simulation
Physical and Theoretical Chemistry
Basis set
Perchlorates
Organic Chemistry
Computer Science Applications
Models, Chemical
Computational Theory and Mathematics
chemistry
Covalent bond
Quantum Theory
Physical chemistry
Density functional theory
Cobalt
Algorithms
Natural bond orbital
Subjects
Details
- ISSN :
- 09485023 and 16102940
- Volume :
- 18
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Modeling
- Accession number :
- edsair.doi.dedup.....3153747f8cf4a6d2264d810bca8791ac