Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

IInvestigation of Non-Covalent Interactions and Optical Properties in a Manganese (II) Complex with Pyridine-N-oxide-2-carboxylic Acid

Document Type : Research Article

Authors
Hossein Asghar Rahnamaye Aliabad 1
Mohammad Chahkandi 2
1 Department of Physics, Faculty of Science, Hakim Sabzevari University, Sabzevar, I.R. IRAN
2 Department of Chemistry, Faculty of Science, Hakim Sabzevari University, Sabzevar, I.R. IRAN
Abstract
It is essential to design and produce new compounds with the desired features and functions with the recognition, control, and purposeful creation of non-covalent interactions under crystal engineering. At first, it optimized the structure of the smallest independent piece of [Mn(Py-NO)2(H2O)4] coordination compound constructed from crystallized data by DFT method. Computational Surveys of high-level quantum chemistry by the corrected dispersion density function show that the various non-covalent interactions, such as O–H···O، O–H···N and C–H···π, control the formation of a crystalline network in the studied complexes. The structural results show that the Hydrogen bonds play an important role in the stability of the crystalline composite. Obtained optical spectra by the full-potential linearized augmented plane wave method indicate that Mn-3d mode plays an important role in optical transitions. The metallic property is predicted for this compound above 25 electron volts.
Keywords
[Mn(2-COOPy-NO)2(H2O)4]
Non-covalent interactions
Optical spectra
DFT−D

Subjects

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