Competing and directing interactions in new phosphoramide/thiophosphoramide structures: energy considerations and evidence for CHMIDLINE HORIZONTAL ELLIPSISHC contacts and aliphatic-aromatic stacking
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F23%3A00132620" target="_blank" >RIV/00216224:14310/23:00132620 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2023/CE/D3CE00204G" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2023/CE/D3CE00204G</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3ce00204g" target="_blank" >10.1039/d3ce00204g</a>
Alternative languages
Result language
angličtina
Original language name
Competing and directing interactions in new phosphoramide/thiophosphoramide structures: energy considerations and evidence for CHMIDLINE HORIZONTAL ELLIPSISHC contacts and aliphatic-aromatic stacking
Original language description
Supramolecular aggregates, driven by different molecular functionalities and crystal forces, are studied in new phosphoramide and thiophosphoramide structures (C6H5O)(2)P(O)(2-NHC5H4N) (I), (4-Cl-C6H4O)P(O)(NHC6H11)(2) (II), (4-Cl-C6H4O)P(O)(N(CH3)C6H11)(2) (III), P(S)(NHC(CH3)(3))(3) (IV), and P(S)(3-NHC5H4N)(3) (V). DHMIDLINE HORIZONTAL ELLIPSISA (D = N, C; A = N, O, S) hydrogen bonds, contacts related to the ring stacking (CHMIDLINE HORIZONTAL ELLIPSISp/sMIDLINE HORIZONTAL ELLIPSISp and pMIDLINE HORIZONTAL ELLIPSISp) and some other weak interactions are the structural elements inspected. The techniques/methods used are X-ray crystallography, QTAIM, NCI, 2D fingerprint plots, and lattice energy calculations, complemented by spectroscopic approaches for some additional investigations. A comparison is made with selected analogous structures from the Cambridge Structural Database (CSD). Determinative roles of stronger hydrogen bonds and competition between weaker hydrogen bonds (mostly having dispersion characteristics) are addressed as well as the cyclohexylMIDLINE HORIZONTAL ELLIPSISarene (sMIDLINE HORIZONTAL ELLIPSISp) stacking with pronounced CHMIDLINE HORIZONTAL ELLIPSISp interactions. When the strength and specificity of the hydrogen bonds decrease, the molecules can form a denser packing, and the role of CHMIDLINE HORIZONTAL ELLIPSISHC interactions becomes prominent. Despite their weakness, such interactions together make the bulk of the crystal stabilizing forces.
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
10402 - Inorganic and nuclear chemistry
Result continuities
Project
<a href="/en/project/LM2018127" target="_blank" >LM2018127: Czech Infrastructure for Integrative Structural Biology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CrystEngComm
ISSN
1466-8033
e-ISSN
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Volume of the periodical
25
Issue of the periodical within the volume
17
Country of publishing house
GB - UNITED KINGDOM
Number of pages
13
Pages from-to
2557-2569
UT code for WoS article
000963972100001
EID of the result in the Scopus database
2-s2.0-85152577609