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  • A new phosphoramide with formula (4-CH3C6H4S(O)2NH)P(O)(NHCH2C6H5)2 was synthesized and characterized by 1H, 13C, 31P NMR, FT-IR spectroscopy, and elemental analysis. The structure of the compound determined by X-ray crystallography at 121 K. In this structure, hydrogen bonds create a three dimensional crystalline network. The DFT calculations both in the gas phase and in four solvents illustrate that this molecule is more stable at B3PW91 than B3LYP level. Interestingly, comparable computational results are obtained in acetone and methanol solvents as well as in DMSO and ethanol.
  • A new phosphoramide with formula (4-CH3C6H4S(O)2NH)P(O)(NHCH2C6H5)2 was synthesized and characterized by 1H, 13C, 31P NMR, FT-IR spectroscopy, and elemental analysis. The structure of the compound determined by X-ray crystallography at 121 K. In this structure, hydrogen bonds create a three dimensional crystalline network. The DFT calculations both in the gas phase and in four solvents illustrate that this molecule is more stable at B3PW91 than B3LYP level. Interestingly, comparable computational results are obtained in acetone and methanol solvents as well as in DMSO and ethanol. (en)
Title
  • Synthesis, X-ray crystallography, and DFT calculations of a novel phosphoramide
  • Synthesis, X-ray crystallography, and DFT calculations of a novel phosphoramide (en)
skos:prefLabel
  • Synthesis, X-ray crystallography, and DFT calculations of a novel phosphoramide
  • Synthesis, X-ray crystallography, and DFT calculations of a novel phosphoramide (en)
skos:notation
  • RIV/68378271:_____/14:00438740!RIV15-GA0-68378271
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  • I, P(GA14-03276S)
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  • RIV/68378271:_____/14:00438740
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  • phosphoramide; x-ray structure; DFT (en)
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  • DE - Spolková republika Německo
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  • [8D40A946DAE4]
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  • Zeitschrift für anorganische und allgemeine Chemie
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  • 640
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  • Dušek, Michal
  • Eigner, Václav
  • Shariatinia, Z.
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  • 000344792300047
issn
  • 0044-2313
number of pages
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  • 10.1002/zaac.201400285
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