Title : ( Vibrational assignment and the effect of -methyl and ethyl substitutions on the Cu-O strength in bis-(3-alkylpentane-2,4-dionato)copper(II); An experimental and DFT study )
Authors: seyedabdollah seyedkatouli , Mohamad Vakili , Sayyed Faramarz Tayyari ,
Full TextAbstract
we subsisted methyl and Ethyl groups in -position of copper (II) acetylacetonate, Cu(acac)2, see Fig .1. From the theoretical point of view, by considering the conformations of α substitutions, with respect to the plane of the molecule and each other, 2 stable conformers can be obtained for each molecule, Cu(3-Meacac)2 and Cu(3-Etacac)2. Our calculations in the gas phase indicate that the energy difference between the mentioned forms are negligible, about 0.01-0.07 kcal.mol-1. A complete assignment of the observed IR and Raman band frequencies of title molecules has been done, and compared to those in bis(acetylacetonato)Cu(II) [1].
Keywords
, bis-(3-alkylpentane-2, 4-dionato)copper(II); Vibrational assignment; DFT
@inproceedings{paperid:1064483,
author = {Seyedkatouli, Seyedabdollah and Vakili, Mohamad and Tayyari, Sayyed Faramarz},
title = {Vibrational assignment and the effect of -methyl and ethyl substitutions on the Cu-O strength in bis-(3-alkylpentane-2,4-dionato)copper(II); An experimental and DFT study},
booktitle = {XIVth International Conference on Molecular Spectroscopy},
year = {2017},
location = {Białka Tatrzańska, pol},
keywords = {bis-(3-alkylpentane-2;4-dionato)copper(II); Vibrational assignment; DFT},
}
%0 Conference Proceedings
%T Vibrational assignment and the effect of -methyl and ethyl substitutions on the Cu-O strength in bis-(3-alkylpentane-2,4-dionato)copper(II); An experimental and DFT study
%A Seyedkatouli, Seyedabdollah
%A Vakili, Mohamad
%A Tayyari, Sayyed Faramarz
%J XIVth International Conference on Molecular Spectroscopy
%D 2017
