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Phosphorus, Sulfur, and Silicon and the Related Elements Volume 192, 2017 - Issue 3
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Original Articles

Two new phosphinic amides: Synthesis, crystal structure, and theoretical study of hydrogen bonding

Farahnaz HamzeheeDepartment of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran
,
Mehrdad PourayoubiDepartment of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, IranCorrespondence[email protected] [email protected]
,
Abolghasem FarhadipourEsfarayen University of Technology, Esfarayen, IranCorrespondence[email protected] [email protected]
&
Duane Choquesillo-LazarteLaboratorio de Estudios Cristalográficos, IACT, CSIC-Universidad de Granada, Armilla, Granada, Spain
Pages 359-367 | Received 20 Jul 2016, Accepted 17 Sep 2016, Published online: 29 Dec 2016
 
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GRAPHICAL ABSTRACT

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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