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176 Miller, Joel StevenManganese(II)octabutoxynaphthalocyanine and its ferrimagnetic electron-transfer salt with TCNEThe magnetic susceptibility (x) of 1,6,10,15,19,25,28,32- octa-n-butoxynaphthalocyaninatomanganese(III) tetracyanoethanide can be fit to a Curie-Weiss expression with O=54 K for T>150 K, and the xT(T) data are consistent with linear chains and can be fit to a Seiden expression for alternating S=2 a...Magnetic; Ordering; Magnetization2000
177 Miller, Joel Steven; Epstein, Arthur J.Photoinduced magnetism, dynamics, and cluster glass behavior of a molecule-based magnetThe dynamic susceptibility study of photoinduced magnetism in a molecule-based magnet, (K1-2xCo1+x [Fe(CN)6]. yH2O (0.2<_x<_0.4,y-5), is reported. Upon excitation with visible light the material has substantial changes in linear and nonlinear ac susceptibility and dc magnetization. The results d...Magnetization; Light; Magnetometer2000
178 Miller, Joel Steven; Liao, YiSynthesis and structure of an asymmetric copper(I) dimer with two-coordinate and four-coordinate copper(I) sitesCopper(I) coordination compounds have been studied intensively due to their biological relevance, catalytic properties, and theoretical interests. Numerous mononuclear and polynuclear copper(I) complexes with different coordination numbers have been prepared and characterized. Recently the possible ...Polynuclear; Nitrogens; Electrons2000
179 Truong, ThanhReaction class transition state theory: hydrogen abstraction reactions by hydrogen atoms as test casesWe present a new method called Reaction Class Transition State Theory (RC-TST) for estimating thermal rate constants of a large number of reactions in a class. This method is based on the transition state theory framework within the reaction class approach. Thermal rate constants of a given reacti...Transition state theory; Hydrogen2000
180 Miller, Joel StevenFerrimagnetic ordering of a methylthio-substituted planar porphyrin based electron transfer salt, octakis(2,3,7,8,12,13,17,18-methylthio)porphyrinatomanganese(III) tetracyanoethanideThe direct redox reaction between tetracyanoethylene (TCNE) and a planar porphyrinatomanganese(II), octakis(2,3,7,8,12,13,17,18-methylthio)porphyrinatomanganese(II), MnIIOMTP, produced a polymeric electron transfer salt (ETS), that has been structurally and magnetically characterized. The ETS belon...Magnetic; Temperature; Coupling2000
181 Truong, ThanhCombined reaction class approach with integrated molecular orbital + molecular orbital (IMOMO) methodology: a practical tool for kinetic modelingWe present a new practical computational methodology for predicting thermal rate constants of reactions involving large molecules or a large number of elementary reactions in the same class. This methodology combines the integrated molecular orbital1molecular orbital (IMOMO) approach with our rece...IMOMO; Kinetic modeling; Thermal rate constants2000
182 Truong, ThanhDirect ab initio dynamics studies of N + H2<-->NH + H reactionKinetics of the N+H2<-->NH+H reaction have been studied using a direct ab initio dynamics method. Potential energy surface for low electronic states have been explored at the QCISD/ cc-pVDZ level of theory. We found the ground-state reaction is N(4S)+H2-->NH(3Σ-)+H. Thermal rate constants for this ...Ab initio dynamics; Potential energy surfaces; Minimum energy path; Ground-state reaction; Rate constants2000
183 Armentrout, Peter B.Collision-induced dissociation dynamics of the [OCS • C2H2]+ complex. A combined experimental and theoretical studyCollision-induced dissociation (CID) of the [OCS • C2H2]+ complex ion with both Xe and Ar over an energy range of 0 to 10 eV in the center of mass frame is studied using a guided ion beam tandem mass spectrometer. The cross sections of the ionic products observed (C,H2S+, OCS+, C2HJ, and S+) are ...Collision-induced dissociation; Competitive shift; Ethylene Sulfide cation; Kinetic shift; Thioketene cation; Potential energy surface2000
184 Voth, Gregory AlanAb initio calculations of reactive pathways for ?-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (?-HMX)Using the BLYP and B3LYP level of density functional theory, four possible decomposition reaction pathways of HMX in the gas phase were investigated: N?NO2 bond dissociation, HONO elimination, C?N bond scission of the ring, and the concerted ring fission. The energetics of each of these four mechan...Ab initio calculations; Reactive pathways; HMX2000
185 Wight, Charles AlbertEstimating realistic confidence intervals for the activation energy determined from thermoanalytical measurementsA statistical procedure is proposed for estimating realistic confidence intervals for the activation energy determined by using an advanced isoconversional method. Nine sets of five thermogravimetric measurements have been produced for the process of gassification of ammonium nitrate at five differe...Thermoanalysis; Activation energy; Isoconversional method2000
186 Orendt, Anita; Pugmire, Ronald J.Carbon-13 chemical shift tensors in polycyclic aromiatic compounds. 9. BiphenyleneThe principal values of the 13C chemical-shift tensors of natural abundance biphenylene were measured at room temperature with the FIREMAT experiment. Of 18 crystallographically distinct positions (three sets of six congruent carbons each), the three primary bands have been resolved into seven singl...Carbon-13; Chemical-shift tensors; Biphenylene; Polycyclic aromiatic compounds; FIREMAT2000
187 Wight, Charles AlbertCompetitive vaporization and decomposition of liquid RDXThe thermal decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) has been studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Activation energies as a function of the extent of conversion, ?, have been determined by model-free isoconversional analysis o...Liquid RDX; Competitive vaporization; Thermal decomposition; Differential scanning calorimetry2000
188 Truong, ThanhThermal rate constants of the NO2 fission reaction of gas phase ?-HMX: a direct ab initio dynamics studyThe NO2 fission reaction of gas phase ?-HMX has been studied using a direct ab initio method within the framework of microcanonical variational transition state theory (?VT). The potential energy calculations were calculated using the hybrid nonlocal B3LYP density functional theory with the cc-pVDZ ...HMX; Fission reaction; Thermal rate constants; Microcanonical variational transition state theory2000
189 Voth, Gregory AlanElectronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMXThe molecular structures and energetic stabilities of the three pure polymorphic forms of crystalline HMX were calculated using a first-principles electronic-structure method. The computations were performed using the local density approximation in conjunction with localized "fireball" orbitals and ...HMX; Crystalline HMX; Molecular geometry2000
190 Miller, Joel Steven[Et4N]2[TCNE]2 (TCNE = tetracyanoethylene) - an example of an exceptionally long 2.827 Ã CC bondInterest in organic compounds exhibiting unusually long CC bonds has been the subject of several recent studies.1-3 The longest sp3-sp3 C-C single bond reported to date is 1.73 A°,1,2 whereas several [TCNE]22- (TCNE = tetracyanoethylene) dimers have been recently reported to form cation-assisted, l...Synthesis; Crystal; Solution2001
191 Stang, Peter J.One-dimensional coordination polymers based on first-row transition metals: a solid-state study of weak backbone interactionsWe present further data on the solid-state structures of one-dimensional coordination polymers based upon dipositive transition metal hexafluoroacetylacetonate (hfacac) complexes. A variety of linking subunits are employed in order to investigate and probe the relatively weak interactions that make...Hexafluoroacetylacetonate complexes; Coordination polymers2001
192 Miller, Joel StevenFerrimagnetic ordering of one-dimensional N,N'-dicyanoquinone diimine (DCNQI) electron transfer salts with porphyrinatomanganese(II)*The redox reaction between N,N'-dicyanoquinone diimines (DCNQIs) and porphyrinatomanganese(II) produced electron transfer salts (ETSs), [MnIIITMesP]+[DMeO-DCNQI]-. 1 (MnIIITMesP=meso-tetrakis(2,4,6- trimethylphenyl)porphyrinatomanganese(III), DMeO-DCNQI=2,5-dimethoxy-N,N'-dicyanoquinone diimine) an...Transitions; Interactions; Magnetic2001
193 Armentrout, Peter B.Activation of methane by size-elected iron cluster cations, Fen+ (n=2-15): cluster-CHx (x=0-3) bond energies and reaction mechanismsThe kinetic energy dependences of the reactions of Fen + (n=2 - 15) with CD4 are studied in a guided ion beam tandem mass spectrometer over the energy range of 0-10 eV. All reactions exhibit thresholds and two main products, FenD+ and FenCD2+, are formed.Metal clusters; Iron ions; Bond energies; Dehydrogenation; Endothermic reactions; Transition metal ions2001
194 Morse, Michael DavidDispersed fluorsecence spectroscopy of jet-cooled AgAu and Pt?Dispersed fluorescence spectroscopy has been used to study jet-cooled AgAu and Pt2 . Fluorescence resulting from the excitation of five bands of the A?X 1?+ system of AgAu was dispersed, and 51 measured ground state vibrational levels were fit to provide ground state vibrational constants of ?"e=198...2001
195 Stang, Peter J.Studies in the cycloproparene series: cycloaddition reactions of diarylmethylidenecycloproparenesDiarylmethylidenecyclopropanaphthalenes 4b-d add diphenylisobenzofuran (DPIBF) and α-pyrone across the exocyclic double bond to give ring expanded products 11b-d and 13b-d that result from subsequent relief of ring strain in the non-isolable spirocyclic intermediates 10 and 12, respectively. The be...Cycloproparene series; Cycloaddition; Diarylmethylidenecycloproparenes; Ab initio calculations; Strained aromatics; Acetylenic-iodonium salts; Crystal structures; Cyclobutanes, Diels-Alder cycloaddition; norcaradienes2001
196 Miller, Joel StevenStructure, optical and magnetic behaviour of meso-tetraphenyl-porphyrinatoiron(III) tetracyanoethenide, [FeIII(TPP)]+[TCNE].-*The direct redox reaction between tetracyanoethylene (TCNE) and meso-tetraphenylporphyrinatoiron(II), [FeII(TPP)], formed the electron transfer salt (ETS) [FeIII(TPP)][TCNE], which has been structurally, spectroscopically, and magnetically characterized. It has an extended one-dimensional linear ch...Magnets; Spin; Electron2001
197 Truong, Thanh; Sarofim, Adel F.Quantum mechanic study of high molecular mass compounds in combustion conditionsExperimental studies on soot formation show interesting trends that can only be explained by a polymerization pathway. These experimental findings are reviewed and ab initio calculations are used to evaluate possible mechanistic pathways. A sequence of chemical reactions between aromatic compounds a...High molecular mass compounds; Quantum mechanics; Soot formation2001
198 Miller, Joel Steven; Epstein, Arthur J.Effect of solvent on the magnetic properties of the high-temperature V[TCNE]x molecule-based magnetThe different magnetic behaviors of the V[TCNE]x (TCNE=tetracyanoethylene) magnet prepared via the reaction of TCNE and V(CO)6 in CH2Cl2 and the solvent-free chemical vapor deposition (CVD) of TCNE and V(CO)6 onto a glass substrate were determined. It was shown that the presence of noncoordinating C...Magnetization; Molecule2001
199 Armentrout, Peter B.Guided ion beam study of collision-induced dissociation dynamics: integral and differential cross sectionsThe low energy collision-induced dissociation (CID) of Cr(CO)6+ with Xe is investigated using a recently modified guided ion beam tandem mass spectrometer, in the energy range from 0 to 5 eV in the center-of-mass (CM) frame. The additions to the instrument, updated with a double octopole system, and...Collision-induced dissociation; Bond energies; Chromium carbonyl; Xenon2001
200 Miller, Joel Steven; Epstein, Arthur J.Dynamic spin fluctuations in the molecular ferromagnet (DMeFc)(TCNE)The static and dynamic magnetic properties of the molecular ferromagnet decamethylferrocenium tetracyanoethenide (DMeFc)(TCNE) are studied via the muon-spin-relaxation technique. Spontaneous order is observed in the ferromagnetic ground state below 5 K, while the muon-spin-relaxation rate in the par...Magnetic; Magnetization; Paramagnetic2001
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