A comparative conformational study of (C6H5O)2P(O)(NHC(S)NHCH2C6H5) and analogous X-ray structures: energy calculations (solid-state/gas phase)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00561354" target="_blank" >RIV/68378271:_____/22:00561354 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1080/10426507.2021.2021523" target="_blank" >https://doi.org/10.1080/10426507.2021.2021523</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/10426507.2021.2021523" target="_blank" >10.1080/10426507.2021.2021523</a>
Alternative languages
Result language
angličtina
Original language name
A comparative conformational study of (C6H5O)2P(O)(NHC(S)NHCH2C6H5) and analogous X-ray structures: energy calculations (solid-state/gas phase)
Original language description
The crystal structure of diphenyl (benzylcarbamothioyl)phosphoramide is reported. In the P(O)NHC(S)NH moiety the conformations are different from the conformations of similar moiety in analogous structures retrieved from the Cambridge Structural Database. The calculated energies of the most stable seven conformers of the title compound (gas phase) are compared with the conformer found in the crystal structure, and the latter shows a relatively high energy value. Energy framework calculations show the significant role of N-H...O hydrogen bonds in the c direction and the weak interactions with main ly dispersion component in the other two directions. The hydrogen bonds and weak interactions were confirmed by the quantum theory of atoms in molecules.n
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/EF16_019%2F0000760" target="_blank" >EF16_019/0000760: Solid State Physics for 21st century</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Phosphorus, Sulfur and Silicon and the Related Elements
ISSN
1042-6507
e-ISSN
1563-5325
Volume of the periodical
197
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
747-757
UT code for WoS article
000736826600001
EID of the result in the Scopus database
2-s2.0-85122517978