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      https://www.ias.ac.in/article/fulltext/jcsc/128/01/0053-0060

    • Keywords

       

      Pyridine; Borane; DFT calculation; X-ray analysis; HOMO; LUMO.

    • Abstract

       

      The reaction of pyridine-2-methylaminophosphine [C5H4N-CH2NHPPh2] (1) and pyridine-2-methylphosphinoselenoic amide [C5H4N-CH2NHP(Se)Ph2] (2) with BH3·SMe2 yields the corresponding adducts [C5H4N(BH3)-CH2NHP(BH3)Ph2] (1a), and [C5H4N(BH3)-CH2NHP(Se)Ph2] (2a), respectively. The solid state structures of both the compounds were established by single crystal X-ray diffraction analysis. The phosphorus and the pyridine nitrogen atoms are coordinated to the boron atom in the case of 1a whereas only pyridine nitrogen atom is attached to the BH3 group in the case of 2a. To understand the nature of P-B/ N-B bonds and to compare the basicities of pyridine nitrogen, amino nitrogen and phosphorus atoms, density functional theoretical (DFT) calculations were performed on the BH3 adducts 1a and 2a. The results are consistent with the experimental results.

    • Author Affiliations

       

      Harinath Adimulam1 Dwijendra P Kukri1 Bhabani S Mallik1 Tarun K Panda1

      1. Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi 502 285, Sangareddy, Telangana, India
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