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

Journal of Nanoanalysis

مقاله 3، دوره 6، شماره 3، آذر 2019، صفحه 161-171   

نوع مقاله: Original Research Paper

شناسه دیجیتال (DOI): 10.22034/jna.2019.668027

نویسندگان

Elham Ardestani¹؛ Reza Ghiasi^{* 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

چکیده

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).

کلیدواژه‌ها

Delocalization Index؛ Ellipticity؛ Graphyne Complex؛ Quantum Theory of Atoms In Molecules (QTAIM)