COA of Formula: C6H4N2In 2020 ,《Nature of the interaction of pyridines with OCS. A theoretical investigation》 appeared in Molecules. The author of the article were Bhattarai, Sumitra; Sutradhar, Dipankar; Chandra, Asit K.; Zeegers-Huyskens, Therese. The article conveys some information:
Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C5H4N, X = NH2, CH3, H, CN, NO2) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2 = full/aug-cc-pVDZ level. The A structure is characterized by N…S chalcogen bonds and has binding energies between -9.58 and -12.24 kJ/mol. The B structure is bonded by N…C tetrel bond and has binding energies between -10.78 and -11.81 kJ/mol. The C structure is characterized by π-interaction and has binding energies between -10.76 and -13.33 kJ/mol. The properties of the systems were analyzed by AIM, NBO, and SAPT calculations The role of the electrostatic potential of the pyridines on the properties of the systems is outlined. The frequency shift of relevant vibrational modes is analyzed. After reading the article, we found that the author used 4-Cyanopyridine(cas: 100-48-1COA of Formula: C6H4N2)
4-Cyanopyridine(cas: 100-48-1) belongs to pyridine. The basicity and metallophilic high donor number of these π-deficient systems has long favored them as ligands in metal catalysis. The last decade saw pyridine assume a stronger role as functional group for directed C–H oxidation/activation.COA of Formula: C6H4N2