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@article{1375753, author = {Sabbaghi, Fahimeh and Pourayoubi, Mehrdad and Dušek, Michal and Eigner, Václav and Bayat, Sahar and Damodaran, Krishnan and Nečas, Marek and Kučeráková, Monika}, article_location = {NEW YORK}, article_number = {6}, doi = {http://dx.doi.org/10.1007/s11224-016-0809-7}, keywords = {Cambridge Structural Database (CSD); Crystal structure; Analysis of bond angle; Hybridization}, language = {eng}, issn = {1040-0400}, journal = {STRUCTURAL CHEMISTRY}, title = {Analysis of P-O-C, P-S-C and P-O-P angles: a database survey completed with four new X-ray crystal structures}, volume = {27}, year = {2016} }
TY - JOUR ID - 1375753 AU - Sabbaghi, Fahimeh - Pourayoubi, Mehrdad - Dušek, Michal - Eigner, Václav - Bayat, Sahar - Damodaran, Krishnan - Nečas, Marek - Kučeráková, Monika PY - 2016 TI - Analysis of P-O-C, P-S-C and P-O-P angles: a database survey completed with four new X-ray crystal structures JF - STRUCTURAL CHEMISTRY VL - 27 IS - 6 SP - 1831-1844 EP - 1831-1844 PB - SPRINGER/PLENUM PUBLISHERS SN - 10400400 KW - Cambridge Structural Database (CSD) KW - Crystal structure KW - Analysis of bond angle KW - Hybridization N2 - Four new crystal structures, P(O)(OC6H5)(2)(NHNHC6H5) (I), P(S)(OCH3)(2)(NHCH(CH3)(2)) (II), P(S)(OCH3)(2)(NH-cyclo-C5H9) (III) and [2-Cl-C6H4CH2NH3](2)[(CH3S)P(O)(O)-O-P(O)(O)(SCH3)] (IV) were studied. The P-O-C angles were analyzed, considering phosphoryl compound (I) and thiophosphoryl compounds (II) and (III) and their analogous structures deposited in the Cambridge Structural Database (CSD), including 282 P(O)(O)(2)(N) structures (706 P-O-C angles) and 186 P(S)(O)(2)(N) structures (518 P-O-C angles) with at least one P-O-C angle. The maximum populations of P-O-C angles are within 120A degrees-122A degrees in both P(O)(O)(2)(N) and P(S)(O)(2)(N) families of structures, confirming the hybridization state close to sp (2) for the oxygen atom of P-O-C. A survey on the CSD resulted in 11 P(O)(O)(2)(S-C) structures (11 P-S-C angles), and the structure (IV) belonging to this family of compounds is the first diffraction study of a salt with a (S)P(O)(O)-O-P(O)(O)(S) skeleton in the anion component. For the P-S-C angles, the maximum population was found in the range of 100A degrees-104A degrees showing the angles within those related to unhybridized pure p orbitals (p (3)) and hybridized sp (3) for the sulfur atom of P-S-C. The analysis of 187 P(O)-O-P(O) structures (with no restriction on the other two atoms attached to phosphorus) including 538 P-O-P angles yielded the maximum population of P-O-P angles within 132A degrees-134A degrees, showing the more pronounced "s" character of the orbital (with respect to the sp (2) and toward sp) for the oxygen atom at the P-O-P moiety. ER -
SABBAGHI, Fahimeh, Mehrdad POURAYOUBI, Michal DUŠEK, Václav EIGNER, Sahar BAYAT, Krishnan DAMODARAN, Marek NEČAS a Monika KUČERÁKOVÁ. Analysis of P-O-C, P-S-C and P-O-P angles: a database survey completed with four new X-ray crystal structures. \textit{STRUCTURAL CHEMISTRY}. NEW YORK: SPRINGER/PLENUM PUBLISHERS, 2016, roč.~27, č.~6, s.~1831-1844. ISSN~1040-0400. Dostupné z: https://dx.doi.org/10.1007/s11224-016-0809-7.
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