Investigation of non-covalent interactions and optical properties in a manganese (II) complex with pyridine- N-oxide -2- carboxylic acid
Year: 2019
Type: article
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 the crystal engineering. At first, it is 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 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.
Source: نشریه شیمی و مهندسی شیمی ایران
Institution: Hakim Sabzevari University
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W3175175652