Two new phosphinic amides: Synthesis,crystal structure,and theoretical study of hydrogen bonding |
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| Authors: | Farahnaz Hamzehee Duane Choquesillo-Lazarte |
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| Institution: | 1. Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran;2. Laboratorio de Estudios Cristalográficos, IACT, CSIC-Universidad de Granada, Armilla, Granada, Spain |
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| Abstract: | Two novel phosphinic amides, (C6H5)2P(O)(NH?cyclo?C7H13) (I) and (C6H5)2P(O)(NH?cyclo?C6H11) (II) were synthesized and characterized by spectroscopic methods and X-ray crystallography. Both compounds crystallize in the orthorhombic chiral space group P212121 and in both structures, the N—H···O hydrogen bonds lead to one-dimensional arrangements along the a axis. The molecular geometries and vibrational frequencies of I and II were investigated with quantum chemical calculations at the B3LYP/6–311G** level of theory. Furthermore, the hydrogen bonds were studied by means of the Bader theory of atoms in molecules (AIM) and natural bond orbital (NBO) analysis. |
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| Keywords: | Phosphinic amide X-ray crystallography hydrogen bond AIM NBO |
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