@article {CHEM:CHEM201600951,
	title = {Phosphoramidate-Supported Cp*IrIII Aminoborane H2B=NR2 Complexes: Synthesis, Structure, and Solution Dynamics},
	journal = {Chemistry {\textendash} A European Journal},
	volume = {22},
	number = {20},
	year = {2016},
	pages = {6793{\textendash}6797},
	keywords = {aminoboranes, B-H activation, density functional calculations, IRIDIUM, ligand effects},
	issn = {1521-3765},
	doi = {10.1002/chem.201600951},
	url = {http://dx.doi.org/10.1002/chem.201600951},
	author = {Drover, Marcus W. and Bowes, Eric G. and Schafer, Laurel L. and Love, Jennifer A. and Weller, Andrew S.}
}
@article {CHEM:CHEM201600951,
	title = {Phosphoramidate-Supported Cp*IrIII Aminoborane H2B=NR2 Complexes: Synthesis, Structure, and Solution Dynamics},
	journal = {Chemistry {\textendash} A European Journal},
	volume = {22},
	number = {20},
	year = {2016},
	pages = {6793{\textendash}6797},
	abstract = {Reaction of aminoboranes H2B=NR2 (R=iPr or Cy) with the cationic Cp*IrIII phosphoramidate complex [IrCp*{κ2-N,O-Xyl(N)P(O)(OEt)2}][BArF4] generates the aminoborane complexes [IrCp*(H){κ1-N-η2-HB-Xyl(N)P(OBHNR2)(OEt)2}][BArF4] (R=iPr or Cy) in which coordination of a P=O bond with boron weakens the B=N multiple bond. For these complexes, solution- and solid-state, as well as DFT computational techniques, have been employed to substantiate B-N bond rotation of the coordinated aminoborane.},
	keywords = {aminoboranes, B-H activation, density functional calculations, IRIDIUM, ligand effects},
	issn = {1521-3765},
	doi = {10.1002/chem.201600951},
	url = {http://dx.doi.org/10.1002/chem.201600951},
	author = {Drover, Marcus W. and Bowes, Eric G. and Schafer, Laurel L. and Love, Jennifer A. and Weller, Andrew S.}
}
@article {4933,
	title = {pi-bonding and reactivity in transition metal nitrosyl complexes, Part 7 - Effects of pi-bonding on stability and reactivity in [CpCr(NO)] complexes},
	journal = {Chemistry-a European Journal},
	volume = {6},
	number = {9},
	year = {2000},
	note = {ISI Document Delivery No.: 312WWTimes Cited: 3Cited Reference Count: 21},
	month = {May},
	pages = {1525-1529},
	type = {Article},
	abstract = {Recent synthetic and theoretical investigations of organometallic compounds containing the CpCr(NO) fragment have shown an interdependence of the electronic nature of ancillary ligands and the stability of a given Cr oxidation state. Understanding the correlation between ligand cc-bonding properties and the nature of the metal-based frontier orbitals permits the rationalization of observed reactivity patterns, and the identification and preparation of new classes of target molecules.},
	keywords = {CHEMISTRY, CHROMIUM, LIGAND, ligand effects, NITROSYL COMPLEXES, pi-interactions, REDOX, SPIN-STATE},
	isbn = {0947-6539},
	url = {<Go to ISI>://000086967800002},
	author = {Smith, K. M. and McNeil, W. S. and Legzdins,Peter}
}
@article {4669,
	title = {A computational study of two-state conformational changes in 16-electron [CpW(NO)(L)] complexes (L = PH3, CO, CH2, HCCH, H2CCH2)},
	journal = {Chemistry-a European Journal},
	volume = {5},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 194UQTimes Cited: 20Cited Reference Count: 52},
	month = {May},
	pages = {1598-1608},
	type = {Article},
	abstract = {Electronically and coordinatively unsaturated [Cp*W(NO)(L)] complexes have been postulated as intermediates in several related systems. Model [CpW(NO)(L)] compounds (L= PH3, CO, CH2, H2CCH2, HCCH) have been investigated theoretically by means of density functional theory computational techniques. The structural parameters calculated for saturated [CpW(NO)(PH,)(L)] complexes are in good agreement with the solid-state molecular structures determined crystallographically for the corresponding [Cp*W(NO)(PMe3)(L)] compounds. The 16-electron, singlet [CpW(NO)(L)] species have geometries comparable to those of the same fragment in the phosphine adducts and include a highly pyramidal conformation at W. The energy of the triplet spin state is calculated to be close to or even lower than that of the singlet state for these unsaturated compounds, and depends largely on the pi-bonding capabilities of L (Delta Es-t=Delta E-t-Delta E-s = - 3.3 kcalmol(-1) (PH3), + 2.8 (CO), + 2.4 (CH2), +6.3 (H2CCH2), -2.3 (HCCH)). The optimization of partially constrained structures in both spin states allows for a conformational analysis of the [CpW(NO)(L)] species. The inversion of the conformation of the pyramidal singlet [CpW(NO)(L)] complexes via the planar-at-W triplet species (two-state pathway) is calculated to be competitive with the equivalent process solely along the singlet spin hypersurface. Rotation of the W-CH, bond in the singlet carbene species is also found to proceed more readily via a two-state pathway. The preferred alkyne conformation, the unusually stable triplet states, and the strong W-to-L sc-donation observed in these systems may all be rationalized by the relatively high energies of the occupied orbitals of the formally WO compounds.},
	keywords = {ACTIVATION, CROSSOVER, density functional calculations, H BOND, LIGAND, ligand effects, MOLECULAR CALCULATIONS, ORGANOMETALLIC NITROSYL CHEMISTRY, OXIDATIVE ADDITION, pi interactions, PIANO-STOOL COMPLEXES, REACTIVITY, REDUCTIVE ELIMINATION, SPIN, SPIN-STATE, TUNGSTEN},
	isbn = {0947-6539},
	url = {<Go to ISI>://000080212600026},
	author = {Smith, K. M. and Poli, R. and Legzdins,Peter}
}
