Title : ( Molecular structure and vibrational assignments of bis(4-aminopent-3-en-2-onato)copper(II): A detailed density functional theoretical study )
Authors: Mina Jamialahmadi , Sayyed Faramarz Tayyari , Mohammad Hossein Habibi , Mohammad Yazdanbakhsh , saeideh kadkhodayi , Robert E. Sammelson ,
Full TextAbstract
Bis(4-aminopent-3-en-2-onato) copper(II), Cu(APO)2, was synthesized and its total X-ray crystallographic data were determined. The molecular structure and vibrational spectra of this compound were investigated by means of density functional theory (DFT) calculations at the B3LYP level using 6-31G, 6-311G, and 6-31++G basis sets, and the results were compared with the experimental data. For comparison, the geometrical parameters and vibrational wavenumbers of Cu(APO)2 were also calculated at the HF and MPW1PW91 levels using mixed basis sets (GEN), 6-311+G for the Cu atom and 6-31G for all the other atoms. All of the measured IR and Raman bands were interpreted in terms of the calculated vibrational modes. The scaled theoretical frequencies and the structural parameters were in good agreement with the experimental data.
Keywords
, Bis(4, aminopent, 3, en, 2, onato)copper(II) X, ray crystallography Density functional theory FT, IR spectroscopy FT, Raman Spectroscopy
@article{paperid:1019688,
author = {Jamialahmadi, Mina and Tayyari, Sayyed Faramarz and Mohammad Hossein Habibi and Yazdanbakhsh, Mohammad and Kadkhodayi, Saeideh and Robert E. Sammelson},
title = {Molecular structure and vibrational assignments of bis(4-aminopent-3-en-2-onato)copper(II): A detailed density functional theoretical study},
journal = {Journal of Molecular Structure},
year = {2011},
volume = {985},
number = {2},
month = {January},
issn = {0022-2860},
pages = {139--147},
numpages = {8},
keywords = {Bis(4-aminopent-3-en-2-onato)copper(II)
X-ray crystallography
Density functional theory
FT-IR spectroscopy
FT-Raman Spectroscopy},
}
%0 Journal Article
%T Molecular structure and vibrational assignments of bis(4-aminopent-3-en-2-onato)copper(II): A detailed density functional theoretical study
%A Jamialahmadi, Mina
%A Tayyari, Sayyed Faramarz
%A Mohammad Hossein Habibi
%A Yazdanbakhsh, Mohammad
%A Kadkhodayi, Saeideh
%A Robert E. Sammelson
%J Journal of Molecular Structure
%@ 0022-2860
%D 2011
