NDLI: Lithiations of mercaptoamines containing NC(S)NH–,–NHC(S)S– and –NHC(S)NH– units: syntheses, crystal structures and model molecular-orbital calculations

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Syntheses of some cyclopentadienyl[hydrotris(pyrazol-1-yl)borato]bis(aryloxo)zirconium(IV) complexes and the X-ray crystal structure of [Zr(η-C₅H₅){χ³-HB(pz)₃}(OC₆H₄Ph-2)₂]

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Silver macrocyclic complexes: synthesis, crystal structures and redox properties of [Ag([18]aneN₂S₄)]PF₆ and [Ag(Me₂[18]aneN₂S₄)]BPh₄([18]aneN₂S₄= 1,4,10,13-tetrathia-7,16-diazacyclooctadecane, Me₂[18]aneN₂S₄= 7,16-dimethyl-1,4,10,13-tetrathia-7,16-diazacyclooctadecane)

Synthesis and reactivity of bis(ethane-1,2-diamine)(pyrrole-2-carboxylato)cobalt(III) ion

Metal-ion selectivity by macrocyclic ligands. Part 1. The interaction of Ni^II and Cu^II with pyridinyl-derived N₃O₂ macrocycles; the X-ray structures of a free macrocycle, its endomacrocyclic complexes of Ni^II and Cu^II and an exomacrocyclic nickel(II) complex

Synthesis, crystal structure and electrical conductivity of a new layered ternary telluride Ta₄Pd₃Te₁₆

Kinetic and mechanistic studies of the gas-phase thermolysis of hexaborane(12), and of its cothermolysis with other binary boranes and with CO, BH₃·CO and H₂

Structural systematics. Part 3. Geometry deformations in triphenylphosphine fragments: a test of bonding theories in phosphine complexes

Four- and eight-membered cyclic phosphazene derivatives of zirconium, titanium and vanadium. Crystal structures of the complexes [ZrCl₃(Me₃SiNPPh₂NSiMe₃)]·MeCN and [{TiCl₂(OPPh₂N)}₂]·4MeCN

Bismuth complexes containing Mn(CO)₅ and Re(CO)₅ fragments. Synthetic studies and structural characterisation by solid- and solution-state extended X-ray absorption fine structure spectroscopy

High-pressure spectroscopic studies of reactions of the clusters [Rh₄(CO)_12–x{P(OPh)₃}_x](x= 1–4) with carbon monoxide or syngas

Dynamic binuclear enediolato- and catecholato-zirconocene complexes relevant to the structural problem associated with sharpless oxidation catalysts

Synthesis of N,N-dialkylcarbamato complexes of Group 4 metals (Ti, Zr, Hf) by the metal chloride–NHR₂–CO₂ system (R = Et or Prⁱ): crystal and molecular structure of [Hf(O₂CNPrⁱ₂)₄]

Mechanistic studies of the reductive coupling of isocyanides in seven-co-ordinate molybdenum complexes; X-ray crystal structures of [Mo(CNBu^t)₆] and [Mo{CN(Bu^t)(SiMe₂Bu^t)}(CNBu^t)₅][O₃SCF₃]

Synthesis and characterisation of the benzene butterfly cluster [(η⁶-C₆H₆)Ru(R¹C₂R²)Os₃(CO)₉](R¹= R²= Me, Et or Ph; R¹= Me, R²= H, Et or Ph); X-ray crystal structure of [(η⁶-C₆H₆)Ru(MeC₂Me)Os₃(CO)₉]

Electrochemistry of tris(quinoxaline-2,3-dithiolato)molybdate(IV) in acidic solution; multi-electron ligand-based redox activity

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Preparation and properties of ethylpalladium thiolate complexes. Reaction with organic halides leading to C–S bond formation; crystal structure of trans-[PdEt(Br)(PMe₃)₂]

Lithiations of mercaptoamines containing NC(S)NH–,–NHC(S)S– and –NHC(S)NH– units: syntheses, crystal structures and model molecular-orbital calculations

Vinylidene transition-metal complexes. Part 13. The reactivity of [IrH₅(PPrⁱ₃)₂] and [IrH₂Cl(PPrⁱ₃)₂] toward Alk-1-ynes: synthesis of four-, five- and six-co-ordinate iridium complexes containing alkynyl, vinyl and vinylidene ligands

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Selective substitution of an imido ligand in alkyl- and aryl-imido rhenium(VII) complexes; crystal structures of (2,6-dimethylphenyl)ammonium trichlorobis(2,6-dimethylphenyl-imido)methylrhenate(VII) and bis(2,6-dimethylphenylimido)methylbis(neopentyl)rhenium(VII)

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Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 111. Protonation of the salts [NEt 4][M(CR)(CO) 2(η^x-C 2B n H n Me 2)](M = Mo or W; R = Me or C 6H 4Me-4; x= 5, n= 9; x= 6, n= 10) in the presence of the alkylidynemetal compounds [M(CR)(CO) 2(η-C 5H 5)]; crystal structures of [W 2(µ-CMe)(CO) 3{η⁵-C 2B 9H 8(CH 2C 6H 4Me-4)Me 2}(η-C 5H 5)], [W 2(µ-CC 6H 4Me-4)(CO) 3(η⁵-C 2B 9H 9Me 2)(η-C 5H 5)] and [MoW(µ-CC 6H 4Me-4)(CO) 2(PMe 3)(η⁶-C 2B 10H 10Me 2)(η 5-C 5H 5)]

Chromium(III) complexes of 1,4,8,12-tetraazacyclopentadecane

Oxoniobates with 13 and 15 electrons in [Nb₆O₁₂] clusters: the structures of KNb₈O₁₄ and LaNb₈O₁₄

Photochemistry of [M(η⁵-C₅H₅)(CO)₃Et](M = Mo or W): a mechanistic study using time-resolved infrared spectroscopy and matrix isolation

Organoimidotantalum(V) complexes containing halide, dialkylamide, monoalkylamide, alkoxide, aryloxide, trialkylphosphine and tetrahydrofuran ligands. Crystal structures of [{Ta(µ-Cl)Cl(NSiMe₃)[N(SiMe₃)₂]}₂] and [{Ta(µ-OMe)(OMe)(NSiMe₃)[N(SiMe₃)₂]}₂]

Photophysical properties of polypyridyl carbonyl complexes of rhenium(I)

Synthesis and structural characterisation of the complex mer-[{Rh(CNC₈H₉)₃(SnCl₃)(µ-SnCl₂)}₂]

Ligand control of agostic M ⋯ H ⋯ C three-centre, two-electron bonding in bicyclo[2.2.1]hept-2-yl complexes of platinum and palladium. X-Ray crystal structures of [Pt(η²-C₇H₁₀){Bu^t₂P(CH₂)₂PBu^t₂}] and [Pt(C₇H₁₁){Bu^t₂P(CH₂)₂PBu^t₂}][BPh₄]

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Reactions of co-ordinated ligands. Part 50. The synthesis of functionalised η³-allyl complexes of molybdenum and their conversion into η⁴-s-trans-1,3-dienes

Reactions of zero- and di-valent platinum metal complexes with phosphirene ring systems. Crystal structures of cis-[PtCl₂(PEt₃)(PPhCPhCPh)], cis-[Ptl(PPh₃)(CPhCPhPPhMe)] and [(Et₃P)₂Pt(CPhCPhPPh)W(CO)₅]

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Bis(trimethylsilyl)phosphido complexes. Part 3. Syntheses, structures and reactions of [bis(trimethylsilyl)phosphido]-zirconocene(IV) complexes and the X-ray structure of {AlMe₂[µ-P(SiMe₃)₂]}₂

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Journal of the Chemical Society, Dalton Transactions Vol - 0 Issue - 4

Lithiations of mercaptoamines containing NC(S)NH–,–NHC(S)S– and –NHC(S)NH– units: syntheses, crystal structures and model molecular-orbital calculations

Content Provider	Royal Society of Chemistry (RSC)
Author	Wright, Dominic S. Simpson, Timothy R. E. Mulvey, Robert E. Mikulcik, Patrizia Porter, Richard W. Armstrong, David R. Snaith, Ronald Barr, Donald Raithby, Paul R. Gregory, Karina
Copyright Year	1991
Abstract	Three mercaptoamines have been lithiated in the presence of various Lewis bases. 2-Mercaptopyrimidine (I), containing a NC(S)NH–(as an amine)/NC(–SH)N–(as a thiol) unit, affords [graphic omitted]S)Li·hmpa]n1. 2-Mercaptothiazoline (II), with a –SC(S)NH–/–SC(–SH)N– unit, gives [graphic omitted]S)Li·tmen]n2. 2-Mercaptobenzimidazole (III), having a –NHC(S)NH–/–NHC(–SH)N– unit, gives, when dilithiated, {[graphic omitted]Li2·3hmpa}n3[hmpa = hexamethylphosphoramide, (Me2N)3PO; tmen = Me2NCH2CH2NMe2]. The solid-state structures of complexes 1–3 were solved by X-ray crystallography. Complex 1 is polymeric (n=∞): each unit contains a (NCS)Li chelate feature with a terminal hmpa molecule on Li, and these units are then associated via intermolecular N→Li co-ordinations using the third (N) heteroatom of the organic anion. Complex 2 is a dimeric (n= 2) S–Li compound with each Li bearing a tmen molecule; dimerisation is achieved by N→Li intermonomer interactions, but the third (ring S) heteroatom is not involved with metal centres. The dilithiated species 3 is also a dimer (n= 2) and each Li is chelated by an (NCS) unit of its organic dianion; the two end-Li atoms of the dimer are each co-ordinated to two terminal hmpa molecules, while the two central Li atoms are linked by two µ-hmpa molecules, which effect dimerisation. The structural diversities displayed by 1–3 have been probed, and thereby in part rationalised, by ab initio(6-31G basis set) and MNDO molecular-orbital calculations on the amine/thiol isomers of I–III, and on their uncomplexed and complexed lithiated derivatives (as monomers). In particular, the optimised structures predict and reproduce the (NCS)Li chelating modes found in 1 and 3 and help to explain why direct S–Li bonding is found in 2.
Starting Page	765
Ending Page	776
Page Count	12
File Format	PDF
ISSN	1470479X
Volume Number	0
Issue Number	S
Journal	Journal of the Chemical Society, Dalton Transactions
DOI	10.1039/DT9910000765
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Thiol MNDO Ion Heteroatom Protein dimer Hexamethylphosphoramide Ab initio quantum chemistry methods X-ray crystallography Chemistry NC Lewis Li NCS
Content Type	Text
Resource Type	Article
Subject	Chemistry

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Coordinative Dimerization of Aminosilanes. Model MNDO and Ab Initio Molecular Orbital Calculations

Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]- P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives

Ab initio and MNDO Calculations of Cyanuric Chloride, its 35Cl NQR Frequency and Asymmetry Parameter of the EFG at the 35Cl Nuclei

Ab initio molecular orbital calculations of electron distribution in tetramethylammonium ion (1983).

Synthesis, Crystal Structure and ab initio Studies of Cyclohexyl N-Phenylcarbamate

Crystal and molecular structures of three 2-sulphur-substituted cyclohexanones studied by X-ray crystallography and by ab initio molecular orbital calculations

Ab Initio Molecular Orbital Calculations On Ion Pair-water Complexes Of Metal Halides And Oxides

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

Ab Initio Molecular Orbital Calculations On Ion-molecule And Ion Pair-molecule Complexes Of The Water-lithium Cyanide System

Lithiations of mercaptoamines containing NC(S)NH–,–NHC(S)S– and –NHC(S)NH– units: syntheses, crystal structures and model molecular-orbital calculations

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