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Ardestani, E., Ghiasi, R., Motameni Tabatabai, J. (2019). The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne). Journal of Nanoanalysis, 6(3), 161-171. doi: 10.22034/jna.2019.668027
Elham Ardestani; Reza Ghiasi; Javad Motameni Tabatabai. "The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)". Journal of Nanoanalysis, 6, 3, 2019, 161-171. doi: 10.22034/jna.2019.668027
Ardestani, E., Ghiasi, R., Motameni Tabatabai, J. (2019). 'The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)', Journal of Nanoanalysis, 6(3), pp. 161-171. doi: 10.22034/jna.2019.668027
Ardestani, E., Ghiasi, R., Motameni Tabatabai, J. The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne). Journal of Nanoanalysis, 2019; 6(3): 161-171. doi: 10.22034/jna.2019.668027

The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)

Article 3, Volume 6, Issue 3, Summer 2019, Page 161-171  XML PDF (976.33 K)
Document Type: Original Research Paper
DOI: 10.22034/jna.2019.668027
Authors
Elham Ardestani1; Reza Ghiasi email 2; Javad Motameni Tabatabai1
1Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran
2Department of Chemistry, East Tehran Branch, Islamic Azad University, Qiam Dasht, Tehran, Iran
Abstract
h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantum
theory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. The
ellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation of
Cr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of carbon
atoms. Delocalization index values of C-C bonds of the six-member rings was calculated. Percentage
composition in terms of the specified groups of frontier orbitals was found in these complexes to the
investigation of the feature in metal-ligand bonds. The nature of chemical bond between the p-ring and
Cr(CO)3 fragments was demonstrated through energy decomposition analysis (EDA).
Keywords
Delocalization Index; Ellipticity; Graphyne Complex; Quantum Theory of Atoms In Molecules (QTAIM)
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