Characterization of pentacarbonyl(4-methylpyridine)chromium(0) complex using density functional theory (DFT) and Hartree-Fock (HF) computational methods
Autor: | Ayse Uztetik Morkan, Izzet Amour Morkan |
---|---|
Rok vydání: | 2011 |
Předmět: |
Chromium
Magnetic Resonance Spectroscopy Spectrophotometry Infrared Band gap Ab initio Hartree–Fock method Vibration Analytical Chemistry Computational chemistry Physics::Atomic and Molecular Clusters Organometallic Compounds Computer Simulation Instrumentation HOMO/LUMO Spectroscopy Basis set Molecular Structure Chemistry Models Theoretical Atomic and Molecular Physics and Optics Bond length Molecular geometry Models Chemical Picolines Physical chemistry Density functional theory |
Zdroj: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 79(5) |
ISSN: | 1873-3557 |
Popis: | The optimized molecular structure, atomic charges, vibrational frequencies, thermodynamic properties, nuclear magnetic resonance (NMR) and ultraviolet–visible (UV–Vis) spectral data of pentacarbonyl(4-methylpyridine)chromium(0) complex have been investigated by performing ab initio Hartree–Fock (HF) and density functional theory, B3LYP, B3PW91 and BE1PBE methods with 6-311G, 6-311+G(3d,3p) and 6-31G(d,p) basis set. The calculated NMR data at 6-311G basis set, vibrational frequencies at 6-311+G(3d,3p) basis set and the optimized geometric bond lengths and bond angles at 6-31G(d,p) basis set are in good agreement with the corresponding experimental values. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been simulated. In addition, the transition state and energy band gap and infrared intensities have also been reported. |
Databáze: | OpenAIRE |
Externí odkaz: |
načítá se...