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   computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes  
   
نویسنده rahimi maryam ,jamehbozorgi saeed ,chermette henry ,ghiasi reza ,poor kalhor mahboubeh
منبع journal of medicinal and pharmaceutical chemistry research - 2019 - دوره : 1 - شماره : 5 - صفحه:411 -418
چکیده    In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchangecorrelation functional of m062x. the frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted compounds were determined. ionization potential (ip), electron affinity, and reorganization energy values of these molecules were estimated. the thermodynamic parameters (free energy and enthalpy) of the oxidation reaction of the studied complexes were calculated. also, a variation on the wavenumber of carbonyl group in both states was revealed. correlations between the evaluated properties and hammett’s constant were explored.
کلیدواژه ferrocene ,substituent effect ,ionization potential ,electron affinity ,thermodynamic parameters
آدرس islamic azad university, arak branch, faculty of science, department of chemistry, iran, islamic azad university, hamedan branch, faculty of science, chemistry department, iran, université claude bernard lyon-1, institut des sciences analytiques, france, islamic azad university, east tehran branch, faculty of science, department of chemistry, iran, farhangian university, faculty of science, department of chemistry, iran
 
     
   
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