Synthesis, X-ray crystallography, and DFT calculations of a novel phosphoramide

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F14%3A00438740" target="_blank" >RIV/68378271:_____/14:00438740 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/zaac.201400285" target="_blank" >http://dx.doi.org/10.1002/zaac.201400285</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/zaac.201400285" target="_blank" >10.1002/zaac.201400285</a>

Result language
angličtina
Original language name
Synthesis, X-ray crystallography, and DFT calculations of a novel phosphoramide
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
<a href="/en/project/GA14-03276S" target="_blank" >GA14-03276S: Aspherical effects and their application for statistically correct crystal structure analysis</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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