Molecular structure optimization energy and IR calculations of photochemical generated chromium metal carbonyl using the density function theory (DFT) method
Dissertant
Thesis advisor
Comitee Members
Qarain, Wail
Hamid, Mazin Y.
Dib, Umar
University
Birzeit University
Faculty
Faculty of Engineering and Technology
Department
Department of Computer Science
University Country
Palestine (West Bank)
Degree
Master
Degree Date
2005
English Abstract
The Geometries, electronic structures and vibration frequencies of Cr (CO) 6, Cr (CO) 5 pip, were studied using the HartreeFock and B3LYP density functional level of theory combined with various basis sets.
These methods have been implemented in the Gaussian 98 program.
Comparison with experimental data shows that density functional theory with triple split valence polarized 6-311G (D) basis set gives good results for the structures and vibration frequencies of such compounds.
The discrepancy between experimental and theoretical values results from the description of the wave function by a finite number of functions (basis sets).
This introduces an approximation into the calculations since an infinite number of Gaussian functions would be needed to describe the wave function exactly.
The same calculations have been performed on a series of carbonyl chromium complexes, of the type trans-(chlorobenzene (L) Cr (CO) 4, where L = CO, PH3, PCl3 and PF3.
The aim of this project is to explore the effect of these ligands on the Cr-Cl bond.
The influences of the L ligands on the properties of these complexes are compared with the behavior of the carbonyl complex Cr (CO) 6.
The largest effect observed on the Cr-Cl bond is when L = CO.
As the π back-bonding ability of the ligand Trans to chlorobenzene increases, the Cr-Cl bond distance increases.
This effect in the octahedral complexes is similar to the Trans effect in square Planar complexes.
The calculated IR frequencies in these complexes are in good agreement with the reported experimental IR values.
Main Subjects
No. of Pages
107
Table of Contents
Abstract.
Table of contents.
Chapter one : Introduction.
Chapter two : Overview of the used computational methods.
Chapter three : Software packages and computational methodology.
Chapter four : Reactivity and bonding of metal carbonyl complexes.
Chapter five : Results and discussion.
References.
American Psychological Association (APA)
Shalahdah, Zuhayr. (2005). Molecular structure optimization energy and IR calculations of photochemical generated chromium metal carbonyl using the density function theory (DFT) method. (Master's theses Theses and Dissertations Master). Birzeit University, Palestine (West Bank)
https://search.emarefa.net/detail/BIM-303398
Modern Language Association (MLA)
Shalahdah, Zuhayr. Molecular structure optimization energy and IR calculations of photochemical generated chromium metal carbonyl using the density function theory (DFT) method. (Master's theses Theses and Dissertations Master). Birzeit University. (2005).
https://search.emarefa.net/detail/BIM-303398
American Medical Association (AMA)
Shalahdah, Zuhayr. (2005). Molecular structure optimization energy and IR calculations of photochemical generated chromium metal carbonyl using the density function theory (DFT) method. (Master's theses Theses and Dissertations Master). Birzeit University, Palestine (West Bank)
https://search.emarefa.net/detail/BIM-303398
Language
English
Data Type
Arab Theses
Record ID
BIM-303398
