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Abstract
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Noncovalent interactions have been studied in great detail through last century due to their importance in chemical and biological systems.1 Recently, computations have revealed a new kind of interactions referred as pnicogen and chalcogen bonding.2 They have attracted significant interest because of their wide applications in biology, supramolecular chemistry and crystal engineering. In 2020, a theoretical study on the pnicogen bonding in the binary and ternary complexes involving the substituted benzonitrile and PO2F showed that the binary complexes had a medium strength interaction of pnicogen bonds toward the ternary complexes.3 In this paper, DFT calculation has determined that substitutions have dramatic effect on noncovalent interactions of studied phosphinophosphinidene compounds. Ab initio calculations have been carried out at B3LYP/6-311++G** level with the Gaussian 09 pakage4 to investigate the bond interactions. The results showed that when the two groups, electron donating hydroxyl and electron withdrawing nitro ones, were placed in a complex, a powerful pnicogen bond was formed.
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