Title : ( Vibrational assignment of calcium acetylacetonate )
Authors: Sayyed Faramarz Tayyari , Mohamad Vakili , Fariba Tayyari ,
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Abstract
The geometry of calcium acetylacetonate, Ca(acac)2, has been optimized at the B3LYP level, using 6-311G* and 6-311++G** basis sets. The vibrational frequencies and potential energy distribution (PED) of the internal coordinates were calculated at the B3LYP/6-311++G** level. The calculated vibrational frequencies were compared with the FT-IR and FT-Raman band frequencies. Excellent agreement was observed between theoretical and experimental results. The geometries and vibrational frequencies of Ca(acac)2 were compared with the corresponding values of beryllium and magnesium acetylacetonates, Be(acac)2 and Mg(acac)2.
Keywords
, Calcium acetylacetonate; Vibrational assignment; FT, IR spectrum; FT, Raman spectrum; DFT calculations; Normal coordinate analysis
@article{paperid:1042641,
author = {Tayyari, Sayyed Faramarz and Vakili, Mohamad and Fariba Tayyari},
title = {Vibrational assignment of calcium acetylacetonate},
journal = {Journal of Spectroscopy and Dynamics},
year = {2015},
volume = {6},
number = {5},
month = {February},
issn = {2249-2704},
pages = {1--5},
numpages = {4},
keywords = {Calcium acetylacetonate; Vibrational assignment; FT-IR spectrum; FT-Raman spectrum; DFT calculations; Normal coordinate analysis},
}
%0 Journal Article
%T Vibrational assignment of calcium acetylacetonate
%A Tayyari, Sayyed Faramarz
%A Vakili, Mohamad
%A Fariba Tayyari
%J Journal of Spectroscopy and Dynamics
%@ 2249-2704
%D 2015
