Open AccessSpectral and Structural Characterization of Metformin with Different Counter Anions: Comparative Analysis and DFT Calculations
Author(s) -
Mohammed Alsawat,
Hamdy S. ElSheshtawy,
Tariq Altalhi,
Amine Mezni,
Tushar Kumeria,
Salih S. Al-Juaid,
Mohamed M. Ibrahim
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23422
Subject(s) - chemistry , electronegativity , reactivity (psychology) , basis set , crystal structure , computational chemistry , hydrogen bond , bond length , crystallography , inorganic chemistry , density functional theory , molecule , organic chemistry , medicine , alternative medicine , pathology
The metformin perchlorate (MetH+·ClO4−) with a new crystal structure was synthesized, characterizedand comparatively studied with other metformin salts of Cl− and NO3− by different spectroscopictechniques such as TGA-DSC and FT-IR as well as UV-visible spectroscopic studies. DFT calculationswere performed by rwb97xd and 6-31G+(d,p) basis set for structure optimization and frequencycalculations. Similar to MetH+·Cl−, the crystal packing of MetH+·ClO4−andMetH+·NO3− were stabilizedby hexagonal hydrogen bond elongated network. The relative stability and reactivity of these saltswere determined by exploring the DFT chemical descriptors such as chemical hardness,electronegativity, electronic chemical potential, electrophilicity and hardness. These calculations wereemployed to get the subset of variables that could categorize the metformin salts according to theirreactivity.