期刊
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
卷 64, 期 5, 页码 557-564出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0036023619050061
关键词
Phosphoramidate; Hydrogen bond; crystal structure; DFT calculation; Hirshfeld surface analysis
资金
- Tarbiat Modares University, Tehran, Iran
- Science and Research Branch, Islamic Azad University, Tehran, Iran
- Czech Science Foundation [18-10504S, CZ.2.16/3.1.00/24510]
In the present study, we report the structure of one new phosphoramidate counter ion. The single crystal X-ray diffraction analysis revealed that C18H18N3O4P1, consists of a discrete [C18H18N2OP](+) cation and NO 3- anion. The compound crystallizes in triclinic system, space group P-1, unit cell a = 9.4935 , b = 10.4556(4) , c = 11.1560(3) , = 63.951(3)degrees, = 67.039(3)degrees, = 66.017(3)degrees. The interaction between cation and anion has occurred through hydrogen bonding. The strength of different hydrogen bonds between two counter ions was studied by DFT calculations in the gas phase. We optimized the hydrogen atoms and kept all other atoms invariant in the optimization process. The H-optimized systems included one nitrate anion and one phosphoramide cation which were connected by special intermolecular interactions. The binding energies of these interactions were calculated (M062X/6-311G*) and corrected for the basis set superposition error (BSSE) using by counterpoise (CP) procedure. Moreover, the main noncovalent inter-molecular interactions were studied by Hirshfeld surface analysis and finger print plots.
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