: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Recent Developments in the Preparation and Chemistry of Metallacycles and Metallacages via Coordination

Light-Emitting Self-Assembled Materials Based on d(8) and d(10) Transition Metal Complexes.

The occurrence of interpenetration in metal–organic and inorganic networks has been investigated by a systematic analysis of the CSD and ICSD structural databases. For this purpose, a novel version of TOPOS (a program package for multipurpose crystallochemical analysis) has been employed, where the procedure of recognition of interpenetrating nets is based on the representation of a crystal structure as a finite reduced graph. In this paper we report a comprehensive list (301 Refcodes) of interpenetrating metal–organic 3D structures from CSD, that are analyzed on the basis of their topologies. Interesting trends and novel features have been observed and distinct classes of interpenetrating nets have been envisaged, depending on the relationships of the individual motifs.

Interpenetrating metal–organic and inorganic 3D networks: a computer-aided systematic investigation. Part I. Analysis of the Cambridge structural database

Photoluminescence Properties of Multinuclear Copper(I) Compounds.

Reactions of some organogermanium(II) chlorides

Arylphosphinylidenemetal complexes [M(η-C5H5)2(PAr)][M = Mo (1) or W (2), Ar = C6H2But3-2,4,6] and an alkyl analogue [W(η-C5H5)2(PR)][R = CH(SiMe3)2(3)] have been prepared from [{M(η-C5H5)2HLi}4] and PCl2R′(R′= Ar or R), and show low-field 31P chemical shifts: δ(31P{1H})(C6D6)(1)+ 799.5 [J(31P–1H) 4 Hz (involving only one of the two C5H5 rings)]; (2)+666.1 [J(31P–183W) 153.5 Hz, J(31P–1H) 4 Hz]; and (3)+679.6 [J(31P–183W) 144.1 Hz]. Compound (1) has an Mo–P bond length of 2.370(2)A and a Mo–P–C bond angle of 115.8(2)°.

The first stable transition metal (molybdenum or tungsten) complexes having a metal–phosphorus(III) double bond: the phosphorus analogues of metal aryl- and alkyl-imides; X-ray structure of [Mo(η-C5H5)2(PAr)](Ar = C6H2But3-2,4,6)

Low-valent metallavinylidenes :M=C/\ are scarce owing to the low stability of such species. Compound 1, prepared from [CH(Ph2 P=NSiMe3 )2 Li(thf)] and GeCl2 ⋅dioxane, represents the first stable bis(germavinylidene). The dimetallacyclobutanes 2 (M=Pb, Sn) were also prepared-they are believed to form by dimerization of the intermediate metallavinylidenes.

Bis(germavinylidene) [(Me3SiN=PPh2)2C=Ge→Ge=C(Ph2P=NSiMe3)] and 1,3‐Dimetallacyclobutanes [M{μ2‐C(Ph2P=NSiMe3)2}]2 (M=Sn, Pb)

Reactivity of Pyridyl-1-azaallyl Germanium(II) Chloride: Synthesis of Novel Lithium Germinate [{(PhC⋮C)3Ge}3GeLi(Et2O)3] and Ge(II)−M(I) (M = Cu and Au) Adducts

Synthesis and Characterization of Group 14 Dialkylmetal Chalcogenones RN2ME [RN = CH(SiMe3)C9H6N-8 or CPh(SiMe3)C5H4N-2; M = Ge or Sn; E = S, Se, or Te]

Wing-Por Leung

Papers

Reactions of some organogermanium(II) chlorides

The first stable transition metal (molybdenum or tungsten) complexes having a metal–phosphorus(III) double bond: the phosphorus analogues of metal aryl- and alkyl-imides; X-ray structure of [Mo(η-C5H5)2(PAr)](Ar = C6H2But3-2,4,6)

Bis(germavinylidene) [(Me3SiN=PPh2)2C=Ge→Ge=C(Ph2P=NSiMe3)] and 1,3‐Dimetallacyclobutanes [M{μ2‐C(Ph2P=NSiMe3)2}]2 (M=Sn, Pb)

Reactivity of Pyridyl-1-azaallyl Germanium(II) Chloride: Synthesis of Novel Lithium Germinate [{(PhC⋮C)3Ge}3GeLi(Et2O)3] and Ge(II)−M(I) (M = Cu and Au) Adducts

Synthesis and Characterization of Group 14 Dialkylmetal Chalcogenones RN2ME [RN = CH(SiMe3)C9H6N-8 or CPh(SiMe3)C5H4N-2; M = Ge or Sn; E = S, Se, or Te]