- The first coordination compounds of OP[NC4H8O]3 phosphoric triamide ligand: structural study and Hirshfeld surface analysis of SnIV and MnII complexes
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The first X-ray crystal structures of coordination compounds of OP[NC4H8O]3 phosphoric triamide (L) are investigated in Cl2(CH3)2Sn(trans-L)2 (1) and [Mn(H2O)4(trans-L)2]Cl2·2H2O (2) as models of molecular and salt complexes for Hirshfeld surface (HS)-based analysis. The crystal packing of 1 includes weak interactions, while in the salt complex 2, a 2-D aggregate, along the (001) plane, is mediated by normal O–H?Cl and O–H?O hydrogen bonds. In the Hirshfeld study, the crystal cohesions of 1 and 2 are recognized via H?H, O?H/H?O, and Cl?H/H?Cl contacts. Among these interactions, hydrogen bonds O–H?Cl occur in the salt structure of 2, as well as some weaker hydrogen interactions as C–H?O (1 and 2), C–H?Cl (1), and O–H?O (2). The full fingerprint plots have nearly symmetric shapes for two independent molecules of 1, while an asymmetric shape appears for the cationic component of 2. To extract more detailed information on close intermolecular contacts, the molecular surface of the previously reported structure L was also mapped. The structure 2 is the first monomeric octahedral Mn(II)–phosphoric triamide complex reported so far. Furthermore, the HS analysis of 2 is the first such study on a cation–anion complex structure including phosphoric triamide ligand.
- Pourayoubi, Mehrdad,Tarahhomi, Atekeh,Golen, James A.,Rheingold, Arnold L.
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- Synthesis and crystal structures of new phosphoric triamides: study of intermolecular interactions by semi-empirical calculations and Hirshfeld surface analysis
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Abstract: In the present paper, crystal structures and Hirshfeld surface analyses of two new phosphoric triamides [2,3,6-F3–C6H2C(O)NH]P(O)(X)2 (X=N(CH3)C6H11 and N(C2H5)2) and an improved model of [OH8C4N]3P(O) are investigated. Moreover, the semi-classical density sums (PIXEL) method, which enables the calculation of interaction energies for molecule–molecule pairs, and AIM calculations were used to evaluate intermolecular forces in the studied compounds. The previously reported structure [2,6-F2-C6H3C(O)NH]P(O)[NHC(CH3)3]2 with a [C(O)NH]P(O)[NH(C)]2 segment, which is different than the [C(O)NH]P(O)[N(C)(C)]2 segment in structures?[2,3,6-F3–C6H2C(O)NH]P(O)(X)2, is compared to those of the newly determined structures. The Hirshfeld surface method shows that the crystal cohesions of structures?[2,3,6-F3–C6H2C(O)NH]P(O)(X)2 are established via H···H, O···H/H···O, C···H/H···C, and F···H/H···F contacts, while for [OH8C4N]3P(O), H···H and O···H/H···O are the dominant contacts. From PIXEL and AIM calculations and the decomposition of the interaction energies for different molecular pairs, it is shown that the donor and acceptor capability of the atoms involved in an interaction introduces the nature and strength of that interaction. The more acidic NCP–H unit in the C(O)NHP(O) segment (compared to the NP–H unit in the P(O)[NH(C)]2 segment) and the higher H-atom acceptor group P=O (compared to C=O) in the studied structures form the strongest NCP–H···O=P intermolecular hydrogen bond. Graphical abstract: [Figure not available: see fulltext.].
- Tarahhomi, Atekeh,van der Lee, Arie
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- Investigations on synthesis, thermolysis, and coordination chemistry of aminophosphine oxides
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Some aminophosphine oxides (AmPOs), (R1)(R2)(R 3)P=O [R1=R2=R3= HNCH 2CH=CH2; R1= R2=Ph, R 3=HNCH2CH=CH2; R
- Veerashekhar Goud,Pavan Kumar,Shruthi, Yacham,Paul, Arijitha,Sivaramakrishna, Akella,Vijayakrishna, Kari,Brahmananda Rao,Sabharwal,Clayton
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p. 2647 - 2658
(2014/02/14)
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- AMIDATION OF HALOGEN DERIVATIVES OF PHOSPHORUS WITH 4,4',4''-METHYLIDYNETRISMORPHOLINE
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4,4'4''-Methylidynetrismorpholine amidates polyhalophosphorus compounds and is a more reactive agent than the previously studied N,N,N'N'-tetraalkylmethanediamines.The dimorpholinomethylium chloride formed as a result of the reaction does not react with the amidation products, which makes it possible to isolate them in a pure state.
- Shevchenko, M. V.,Kukhar', V. P.
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p. 1336 - 1340
(2007/10/02)
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