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@article{1504914,
author = {Alviri, Banafsheh Vahdani and Pourayoubi, Mehrdad and Farhadipour, Abolghasem and Nečas, Marek and Bertolasi, Valerio},
article_location = {CHESTER},
article_number = {74},
doi = {http://dx.doi.org/10.1107/S2053229618014006},
keywords = {phosphoramide; thiophosphoramide; X-ray diffraction; N-H center dot center dot center dot O hydrogen bond; crystal structure; quantum chemical calculations; Hirshfeld surface analysis},
language = {eng},
issn = {2053-2296},
journal = {ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY},
title = {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},
url = {http://dx.doi.org/10.1107/S2053229618014006},
volume = {74},
year = {2018}
}
TY - JOUR
ID - 1504914
AU - Alviri, Banafsheh Vahdani - Pourayoubi, Mehrdad - Farhadipour, Abolghasem - Nečas, Marek - Bertolasi, Valerio
PY - 2018
TI - 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
JF - ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
VL - 74
IS - 74
SP - 1610-1621
EP - 1610-1621
PB - INT UNION CRYSTALLOGRAPHY
SN - 20532296
KW - phosphoramide
KW - thiophosphoramide
KW - X-ray diffraction
KW - N-H center dot center dot center dot O hydrogen bond
KW - crystal structure
KW - quantum chemical calculations
KW - Hirshfeld surface analysis
UR - http://dx.doi.org/10.1107/S2053229618014006
N2 - 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.
ER -
ALVIRI, Banafsheh Vahdani, Mehrdad POURAYOUBI, Abolghasem FARHADIPOUR, Marek NEČAS a Valerio BERTOLASI. 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. \textit{ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY}. CHESTER: INT UNION CRYSTALLOGRAPHY, 2018, roč.~74, č.~74, s.~1610-1621. ISSN~2053-2296. Dostupné z: https://dx.doi.org/10.1107/S2053229618014006.
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