Department of Chemistry, Faculty of Basic Science, University of Qom, Qom, Iran.
10.22091/jaem.2025.13547.1028
Abstract
A new diazaphospholane compound, 2-bis(2-chloroethyl)amino-1-(4-Nitrobenzoyl)-1,3,2-diazaphospholane-2-oxide (DIAZ compound), have been synthesized and characterized by IR and NMR spectroscopy and X-ray crystallography. This compound is produced from the reaction of phosphoramidic dichlorides and bis(2-chloroethyl) amine and contains three-terminal CH2Cl groups. From the thermodynamic point of view, the formation of the DIAZ compound is more probable than phosphoric triamide. The X-ray analysis of this compound represents a structural disorder in only one of these terminal groups. The question is why disorder can be seen for some parts of the molecular structure and do not appear for the other part. In this paper, we have used density functional theory calculations to find the reason for such a phenomenon. Thus, we have shown that this phenomenon is due to the very close space structural isomers of the molecule which, can be appeared in the crystalline form. The harmonic vibrations computed for the DIAZ compound by the DFT method agree with the observed IR spectral data.
Mostaanzadeh, H., & Abbasi, A. (2025). Analysis and exploration of Structural Disorder in a new diazaphospholane compound: (ClCH2CH2)2NPO[(ClCH2CH2)N(CH2)2NC(O)C6H4(p-NO2)]. Advances in Energy and Materials Research, (), -. doi: 10.22091/jaem.2025.13547.1028
MLA
Hossein Mostaanzadeh; Alireza Abbasi. "Analysis and exploration of Structural Disorder in a new diazaphospholane compound: (ClCH2CH2)2NPO[(ClCH2CH2)N(CH2)2NC(O)C6H4(p-NO2)]". Advances in Energy and Materials Research, , , 2025, -. doi: 10.22091/jaem.2025.13547.1028
HARVARD
Mostaanzadeh, H., Abbasi, A. (2025). 'Analysis and exploration of Structural Disorder in a new diazaphospholane compound: (ClCH2CH2)2NPO[(ClCH2CH2)N(CH2)2NC(O)C6H4(p-NO2)]', Advances in Energy and Materials Research, (), pp. -. doi: 10.22091/jaem.2025.13547.1028
VANCOUVER
Mostaanzadeh, H., Abbasi, A. Analysis and exploration of Structural Disorder in a new diazaphospholane compound: (ClCH2CH2)2NPO[(ClCH2CH2)N(CH2)2NC(O)C6H4(p-NO2)]. Advances in Energy and Materials Research, 2025; (): -. doi: 10.22091/jaem.2025.13547.1028
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