Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F22%3A00128142" target="_blank" >RIV/00216224:14310/22:00128142 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0277538722005095" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0277538722005095</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.poly.2022.116157" target="_blank" >10.1016/j.poly.2022.116157</a>
Alternative languages
Result language
angličtina
Original language name
Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental
Original language description
The phosphorothioic triamides (4-Cl-C6H4CH2NH)3P(S) (I) and (4-CH3-C6H4CH2NH)3P(S) (II) were synthesized to study their coordination behaviors towards Hg(II) cation. The resulting complexes, [(4-Cl-C6H4CH2NH)3P(S)]2Hg2Cl4 (III) and [(4-CH3-C6H4CH2NH)3P(S)]2Hg2Cl4 (IV), are the first examples of mercury complexes with SP(NHR)3 ligands characterized by X-ray crystallography. The presence of NH/CH units and some potential competitor acceptors with moderate/weak acceptor capabilities (sulfur, chlorine and π system) provides the opportunity to study the hydrogen bond elements of (I), (III) and (IV), structurally and of all four compounds theoretically. The strengths of inter- and intramolecular hydrogen bonds were assessed by quantum chemical calculations (Atoms In Molecules (AIM), and Natural Bond Orbital (NBO)), and the internal interactions were further examined by reduced density gradient (RDG) analysis. The differences/similarities of structures were addressed in the view point of geometry, conformations related to flexible substituted benzyl moieties, crowding in the structures and non-bonded contacts, stabilization of four-membered Hg2Cl2 rings and some topics related to solution nuclear magnetic resonance studies (chemical shifts and coupling constants). The similarity of structures investigated allowed for a precise assignment of vibrational frequencies. A survey of the Hg—Sdouble bondP segment in the Cambridge Structural Database shows that the Hg—S bond lengths in (III) and (IV) are among the smallest Hg—S bonds in the structures with the thiophosphoryl-holding ligands.
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
<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
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Polyhedron
ISSN
0277-5387
e-ISSN
1873-3719
Volume of the periodical
228
Issue of the periodical within the volume
December
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
1-15
UT code for WoS article
000877346700002
EID of the result in the Scopus database
2-s2.0-85140289005