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Molecular orbital, generalized valence bond, and complete active space calculations on transition metal compounds with agostic hydrogen and bridging carbonyls : new basis sets, geometry of trichloromethyltitanium, and bonding of Bis(cyclopentadienyldicarbonylchromium)
(1989)
Total geometry optimizations are reported for Cr(CO)₆ , HMn(CO)₅ , Fe(CO)₅ , Ni(CO)₄ , Cr(C₆H₆)₂, Fe(C₅H₅)₂ , Ni(C₄H₄)₂, Cr(NO)₄, (C₅H₅)Mn(CO )₃, and (C₆H₆)Cr(CO)₃ . A variety of basis sets were examined, and, based on the ...
Reaction strategies using functionalized polyethylenes as ligands for homogeneous palladium catalysis
(1989)
Diphenylphosphine functionalized ethylene oligomers were used as supports for palladium(0) and palladium(II) catalysts. An advantage of using these ethylene oligomer ligated catalysts was their temperature dependent ...
The preparation and x-ray structural characterization of dinuclear chromium, molybdenum, ruthenium, rhodium, and osmium complexes
(1983)
Eleven new dimeric complexes containing metal-metal bonds have been prepared and structurally characterized by X-ray crystallography. Seven are of the type M(,2)(O(,2)CR)(,4) (M = Cr, Mo, Rh; R = CH(,3), 2-biphenyl, CPh(,3), ...
Vibrational spectroscopy and conformational dynamics of small ring molecules
(1982)
Low-frequency infrared and Raman spectra have been recorded and the one-dimensional asymmetric ring-puckering potential energy functions have been determined for 3-phospholene (CH(,2)CH=CHCH(,2)PH),(' )3-phospholene-1-d(,1), ...
The electron density in beryllium intermetallic compounds
(1983)
The electron deformation density of Li(,2)BeF(,4) was investigated with respect to a description of purely covalent bonding. X-ray diffraction data was collected from a single Li(,2)BeF(,4) crystal in the range 0.0 sin ...
Catalytic properties of alkali metal-graphite intercalation compounds
(1983)
Identities, as well as purities, of synthesized alkali metal-graphite intercalation compounds were confirmed by X-ray diffraction methods. Second-stage compounds (MC(,24), M = K, Rb, or Cs) adsorb large amounts of nitrogen ...
Stereoselective electrophilic reactions using azaallyllithium reagents generated from acyclic imidate esters
(1983)
The generation and synthetic utility of azaallyllithium reagents from acyclic imidate esters was described. The acyclic imidate esters 5-15, 18-22, 31-33, 34, 36 and 37 were prepared by various methods. Azaallyllithium ...
A new method for the simultaneous determination of pyrite content and proximate analysis in coal and lignite
(1983)
Coal Analysis is ordinarily divided into three parts: (1) Proximate analysis, determination of moisture, volatile matter, fixed carbon and ash contents; (2) Ultimate analysis, determination of carbon, hydrogen, sulfur, ...
The partial oxidation of methanol to formaldehyde over molybdenum-containing catalysts
(1982)
The selective oxidation of methanol to formaldehyde over molybdenum-containing catalysts, such as silica-supported molybdenum oxide and unsupported molybdenum oxides, was studied. This dissertation describes (1) the role ...
A theoretical investigation of the electronic and molecular structure of polyenes coordinated to transition metal fragments
(1982)
Nonempirical, approximate, Fenske-Hall molecular orbital (FHMO) calculations were used to determine the complex and component fragment wavefunctions for the series of 18-electron, polyene-transition metal complexes, ...