A combined X-ray crystallography and theoretical study of N-H center dot center dot center dot OX (X is =P and -C) hydrogen bonds in two new structures with a (C-O)(2)(N)-P(=Y) (Y is O and S) skeleton
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F18%3A00106567" target="_blank" >RIV/00216224:14310/18:00106567 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1107/S2053229618014006" target="_blank" >http://dx.doi.org/10.1107/S2053229618014006</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S2053229618014006" target="_blank" >10.1107/S2053229618014006</a>
Alternative languages
Result language
angličtina
Original language name
A combined X-ray crystallography and theoretical study of N-H center dot center dot center dot OX (X is =P and -C) hydrogen bonds in two new structures with a (C-O)(2)(N)-P(=Y) (Y is O and S) skeleton
Original language description
The crystal structures of N,N'-(cyclohexane-1,4-diyl)bis(O,O'-diphenylphosphoramide), C30H32N2O6P2 or (C6H5O)(2)P(O)(1-NH)(C6H10)(4-NH)P(O)(OC6H5)(2), (I), and N,N'-(1,4-phenylene)bis(O,O'-dimethylthiophosphoramide), C10H18N2O4P2S2 or (CH3O)(2)P(S)(1-NH)(C6H4)(4-NH) P(S)(OCH3)(2), (II), have been investigated. In the structure of (I), with an (O)(2)(N)P(O) skeleton, two symmetry-independent phosphoramide molecules are linked through N-H center dot center dot center dot O=P hydrogen bonds. In the structure of (II), with an (O) 2(N) P(S) skeleton, the ester O atoms take part in N-H center dot center dot center dot O-C hydrogen bonds as acceptors; the P=S groups do not participate in hydrogen-bonding interactions. The strengths of these hydrogen bonds were evaluated, using quantum chemical calculations with the GAUSSIAN09 software package at the B3LYP/6-311G(d,p) level of theory. For this, LP(O) to sigma*(NH) charge transfers were studied, according to the second-order perturbation theory in natural bond orbital (NBO) methodology, for a three-component cluster of hydrogen-bonded molecules for both structures, including all of the independent N-H center dot center dot center dot O hydrogen bonds observed in the crystal packing. The details of the intermolecular interactions were studied by Hirshfeld surface maps and two-dimensional fingerprint plots.
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
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
ISSN
2053-2296
e-ISSN
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Volume of the periodical
74
Issue of the periodical within the volume
74
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
1610-1621
UT code for WoS article
000452192900007
EID of the result in the Scopus database
2-s2.0-85056645687