Competition among weak C–H⋯O/S/H interactions in the crystal structure of {(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide): experimental/computational studies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F25%3A00143186" target="_blank" >RIV/00216224:14310/25:00143186 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra01306b" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra01306b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d5ra01306b" target="_blank" >10.1039/d5ra01306b</a>
Alternative languages
Result language
angličtina
Original language name
Competition among weak C–H⋯O/S/H interactions in the crystal structure of {(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide): experimental/computational studies
Original language description
Supramolecular assembly driven by weak C–H⋯S[double bond, length as m-dash]P/O and CH⋯HC contacts was studied in a new bis(thiophosphoramide) structure, {(C2H5O)2P(S)}2N2C4H8, using X-ray crystallography and DFT computational methods. Combined QTAIM/noncovalent interaction (NCI) and natural bond orbital (NBO) analyses were used to gain deeper insights into the nature, energy and strengths of these contacts. The C–H⋯O hydrogen bond was found to be the strongest interaction, followed by two H⋯H and then H⋯S contacts. Crystal lattice energy calculations were performed, and the components contributing to the intermolecular interactions were investigated and discussed (electrostatic, polarization, dispersion and repulsion). The dispersion forces were found to be the most prominent in the network energy. The relative contributions of the intermolecular contacts were visualized by Hirshfeld surfaces and two-dimensional fingerprint diagrams. Some topics related to geometry and conformation were also studied.
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
10400 - Chemical sciences
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
RSC Advances
ISSN
2046-2069
e-ISSN
2046-2069
Volume of the periodical
15
Issue of the periodical within the volume
28
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
22671-22681
UT code for WoS article
001521132600001
EID of the result in the Scopus database
2-s2.0-105009810181