Theoretical insight of substituent effect in para substituted Fe(CO)4–pyridine complexes
Journal Title: International Journal of new Chemistry - Year 2014, Vol 1, Issue 2
Abstract
Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into consideration: NO2, CN, CHO, F, H, CH3, and OH. Additionally, the Fe–N and Fe–C bonds were characterized on the basis of Atoms in Molecules topological analysis of electron density. It has been found that the substituents in position 4 of the pyridine ring influence the Fe–N bond of Fe(CO)4–pyridine complex in a systematic manner, as a result of with, the pyridine moiety has a diversified ability of participating in the interaction with the Fe atom of Fe(CO)4 moiety. It has also been found, that the electron withdrawing substituents additionally stabilize the Fe–N bond, whereas the electron donating ones weaken it. The substituent effect mainly affects the component of the Fe–N bond.
Authors and Affiliations
R Ghiasi; M Daghighi Asl; S Azmayesh; P Makkipour
Keywords
Related Articles
- EP ID EP46128
- DOI -
- Views 299
- Downloads 0
PREPARATION AND CHARACTERIZATION OF TiO2 Fe2O3 NANOCOMPOSITE BY SOL GEL METHOD
Nanocomposites have improved aspect ratio and better mechanical properties when compared to the composites which had structures less than 100nm They are 1000 times tougher compared to conventional composites. Besides mec...
Chemical investigation of drilling flowers, types of contaminations and ways to treat them
Generally, the drilling mud is divided into three groups of oil (gas oil) and gas based on its base (the main phase), which is often mixed drilling mud from two or more times a mixture of all three fluids that are pres...
The Assessment of Perceived Risk of Chemical-related Illness Among Inhabitant Community Adjacent to an Industrial Unit
The perceived risk is assessed in order to conduct subjective evaluation of individual or community of probability of occurrence of accidents, crashes, and way of exposure to the related consequences. Although such estim...
The effect of Glutamine on conductivity and energetic properties in Graphene: A DFT studies
Using the Computational methods, the interaction effect of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interact...
Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method
In this study, trans-3-butadiene monomer derivatives with different carbon nanoparticles of the same mass (mass mass) under different temperature conditions were studied using density functional theory. For this purpose,...