Title : ( Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study )
Authors: Farzad Gandomi , Mohamad Vakili , Vahidreza Darugar , Reza Takjoo , Sayyed Faramarz Tayyari ,
دانلود فایل برای اعضای دانشگاهAccess to full-text not allowed by authors
Abstract
Tris(α-cyanoacetylacetonate)iron(III), Fe(CNacac)3, was synthesized and its molecular geometry, Raman, IR, and UV spectra were recorded and analyzed with the mentioned calculated spectra by using the B3LYP/6-311++G(d,p) level and comparing with tris(acetylacetonate)iron(III), Fe(acac)3, as parent molecule. A full assignment along to major contributes for of UV and vibrational experimental bands with their potential energy distribution (PED) of Fe(CNacac)3, has been done. The calculated and experimental results, including molecular geometry, Atoms in Molecules (AIM), Natural bond orbital (NBO) analysis, vibration and UV-Vis spectra were shown the cyano substitution in α position, increases the resonance of chelating ring and increases the Fe−O bond strength of the mentioned molecule in comparison to that Fe(acac)3.
Keywords
, Vibrational spectra DFT calculation Tris( α, cyanoacetylacetonate)iron(III) Tris(acetylacetonate)iron(III) UV, Vis spectrum
@article{paperid:1086298,
author = {Gandomi, Farzad and Vakili, Mohamad and Darugar, Vahidreza and Takjoo, Reza and Tayyari, Sayyed Faramarz},
title = {Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study},
journal = {Journal of Molecular Structure},
year = {2022},
volume = {1248},
number = {1},
month = {January},
issn = {0022-2860},
pages = {131444--131453},
numpages = {9},
keywords = {Vibrational spectra DFT calculation Tris( α-cyanoacetylacetonate)iron(III) Tris(acetylacetonate)iron(III) UV-Vis spectrum},
}
%0 Journal Article
%T Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study
%A Gandomi, Farzad
%A Vakili, Mohamad
%A Darugar, Vahidreza
%A Takjoo, Reza
%A Tayyari, Sayyed Faramarz
%J Journal of Molecular Structure
%@ 0022-2860
%D 2022
