@article {1288,
	title = {Dynamics of the Staudinger reaction},
	journal = {J. Chem. Theory Comput.},
	volume = {1},
	number = {3},
	year = {2005},
	note = {ISI Document Delivery No.: 961TUTimes Cited: 6Cited Reference Count: 51},
	month = {May-Jun},
	pages = {353-362},
	type = {Article},
	abstract = {<p>The Staudinger reaction of phosphane and azide has been investigated by Atom-centered Density Matrix Propagation (ADMP) approach to ab initio molecular dynamics (AlMD) in combination with molecular orbital analysis within density functional theory. At room temperature, the reaction pathway with the cis initial attack dominates the Staudinger reaction. Electrostatic interaction, charge transfer, and covalent overlap are responsible for the initial attack and for the system to overcome the initial reaction barrier. The rotation Of PH3 and PH vibrations facilitate the isomerization of the system from cis intermediate to the last transition state, which indicates that small substituent groups on phosphane can facilitate the last stage of the Staudinger reaction. During the course of the reaction, the change of the average polarizability correlates positively to the change of the potential energy of the system, which clearly suggests that polar solvents can facilitate the overall reaction by stabilizing all transition states and reducing all reaction barriers.</p>},
	keywords = {BORN-OPPENHEIMER DYNAMICS, CAR-PARRINELLO, DENSITY-FUNCTIONAL SCHEME, FORCE-FIELD, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MATRIX, PATH, PHOSPHAZIDE, X-RAY CRYSTAL},
	isbn = {1549-9618},
	url = {<Go to ISI>://000231685500002},
	author = {Tian, W. Q. and Y. A. Wang*}
}
@article {1014,
	title = {Mechanisms of Staudinger reactions within density functional theory},
	journal = {J. Org. Chem.},
	volume = {69},
	number = {13},
	year = {2004},
	note = {ISI Document Delivery No.: 831IDTimes Cited: 25Cited Reference Count: 96},
	month = {Jun},
	pages = {4299-4308},
	type = {Article},
	abstract = {<p>The Staudinger reactions of substituted phosphanes and azides have been investigated by using density functional theory. Four different initial reaction mechanisms have been found. All systems studied go through a cis-transition state rather than a trans-transition state or a one-step transition state. The one-step pathway of the phosphorus atom attacking the substituted nitrogen atom is always unfavorable energetically. Depending on the substituents on the azide and the phosphane, the reaction mechanism with the lowest initial reaction barrier can be classified into three categories: (1) like the parent reaction, PH3 + N3H, the reaction goes through a cis-transition state, approaches a cis-intermediate, overcomes a PN-bond-shifting transition state, reaches a four-membered ring intermediate, dissociates N-2 by overcoming a small barrier, and results in the final products: N-2 and a phosphazene; (2) once reaching the cis-intermediate, the reaction goes through the N-2-eliminating transition state and produces the final products; (3) the reaction has a concerted initial cis-transition state, in which the phosphorus atom attacks the first and the third nitrogen atoms of the azide simultaneously and reaches an intermediate, and then the reaction goes through similar steps of the first reaction mechanism. In contrast to the previous predictions on the relative stability of the unsubstituted cis-configured phosphazide intermediate and the unsubstituted trans-configured phosphazide intermediate, the total energy of the substituted trans-configured phosphazide intermediate is close to that of the substituted cis-configured phosphazide intermediate. The preference of the initial cis-transition state reaction pathway is thoroughly discussed. The relative stability of the cis- and the trans-intermediates is explored and analyzed with the aid of molecular orbitals. The effects of substituents and solvent effects on the reaction mechanisms of the Staudinger reactions are discussed in detail.</p>},
	keywords = {AB-INITIO, GAS-PHASE, GAUSSIAN-TYPE BASIS, GOLD(I) COMPLEXES, METAL-COMPLEXES, MOLECULAR-ORBITAL METHODS, ORGANIC-MOLECULES, PHOSPHINIMIDE COMPLEXES, TRIAZADIENYL FLUORIDE, X-RAY CRYSTAL},
	isbn = {0022-3263},
	url = {<Go to ISI>://000222187200003},
	author = {Tian, W. Q. and Y. A. Wang*}
}
@article {7038,
	title = {HYDRIDO THIOLATO AND THIOLATO COMPLEXES OF RUTHENIUM(II) CARBONYL PHOSPHINES},
	journal = {Inorganic Chemistry},
	volume = {30},
	number = {24},
	year = {1991},
	note = {ISI Document Delivery No.: GR813Times Cited: 52Cited Reference Count: 76},
	month = {Nov},
	pages = {4617-4627},
	type = {Article},
	abstract = {{Oxidative addition of RSH (R = H, alkyl, aryl) or RSSR (R = aryl) to Ru(CO)2L3 (L = PPh3, 1) yields respectively cct-RuH(SR)(CO)2L2 (type 2) (cct = cis,cis,trans) or cct-Ru(SR)2(CO)2L2 (type 3); a hydrido selenolate species is made similarly using PhSeH. Methods for in situ formation of corresponding mixed bis(thiolate) species are also given. 1 is generally unreactive toward thioethers, although with propylene sulfide cct-Ru(eta-2-S2) (CO)2L2 is produced. Metathesis reactions of cct-RuCl2(CO)2L2 with NaSR salts yield 3 (R = aryl) or, when R = Et, cct-RuCl(SEt)(CO)2L2 or [L(CO)2Ru(mu-2-SEt)2(mu-3-SEt)Na(THF)]2 (4), depending on reaction conditions. The complexes are characterized by IR spectroscopy, H-1, P-31, and, in some cases, C-13 NMR spectroscopy, and for 2g and 3g (R = SC6H4pMe) and 4, X-ray crystallography. All three complexes crystallized in the space group P1BAR. For 2g},
	keywords = {CHEMISTRY, DERIVATIVES, MECHANISM, METHYLDISULFIDO-LIGAND, MOLECULAR-STRUCTURE, NUCLEAR MAGNETIC-RESONANCE, OSMIUM, REACTIVITY, TRANSITION-METALS, X-RAY CRYSTAL},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1991GR81300031},
	author = {Jessop, P. G. and Rettig, S. J. and Lee, C. L. and James, Brian R.}
}
