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26 Armentrout, Peter B.Infrared multiple photon dissociation spectroscopy of protonated histidine and 4-phenyl imidazoleThe gas-phase structures of protonated histidine (His) and the side-chain model, protonated 4-phenyl imidazole (PhIm), are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy utilizing light generated by the free electron laser FELIX. To identify the structures present in t...2012-01-01
27 Armentrout, Peter B.The simplest b2+ ion: determining its structure from its energetics by a direct comparison of the threshold collision-induced dissociation of protonated oxazolone and diketopiperazineEnergy-resolved collision-induced dissociation of b2 + ions derived from protonated GGG and GAG are compared with that of protonated diketopiperazine (H+DKP). Absolute dissociation cross sections are obtained using a guided ion beam tandem mass spectrometer and analyzed using statistical methods. Th...2012-01-01
28 Armentrout, Peter B.Thermodynamics and mechanisms of protonated diglycine decomposition: a computational studyWe present a full computational description of the fragmentation reactions of protonated diglycine (H+GG). Relaxed potential energy surface scans performed at B3LYP/6-31G(d) or B3LYP/6-311+G(d,p) levels are used to map the reaction coordinate surfaces and identify the transition states (TSs) and int...2012-01-01
29 Armentrout, Peter B.Thermodynamics and mechanisms of protonated diglycine decomposition: a guided ion beam studyWe present a full molecular description of fragmentation reactions of protonated diglycine (H+GG) by studying their collision-induced dissociation (CID) with Xe using a guided ion beam tandem mass spectrometer (GIBMS). Analysis of the kinetic energy-dependent CID cross sections provides the 0 K barr...2012-01-01
30 Armentrout, Peter B.Alkali metal cation interactions with 12-crown-4 in the gas phase: revisitedQuantitative interactions of alkali metal cations with the cyclic 12-crown-4 polyether ligand (12C4) are studied. Experimentally, Rb+(12C4) and Cs+(12C4) complexes are formed using electrospray ionization and their bond dissociation energies (BDEs) determined using threshold collision-induced dissoc...2012-01-01
31 Armentrout, Peter B.Role of methylation on the thermochemistry of alkali metal cation complexes of amino acids: N-methyl prolineQuantitative thermodynamic information is obtained from the study of the gasphase interactions of the alkali metal cation complexes of N-methyl proline (NMP) with Xe using a guided ion beam tandem mass spectrometer (GIBMS). Absolute bond dissociation energies (BDEs) of M+ = Li+, Na+, K+, and Rb+ to ...2012-01-01
32 Armentrout, Peter B.Guided ion beam and theoretical studies of sequential bond energies of water to sodium cysteine cationAbsolute bond dissociation energies of water to sodium cysteine (Cys) cations and cysteine to hydrated sodium cations are determined experimentally by collision-induced dissociation of Na+Cys(H2O)x, where x = 1 - 4, complexes with xenon in a guided ion beam mass spectrometer. Experimental results sh...2010-01-01
33 Armentrout, Peter B.Guided ion beam and theoretical study of the reactions of Hf+ with H2, D2, and HDThe kinetic energy dependences of reactions of the third-row transition metal cation Hf+ with H2, D2, and HD were determined using a guided ion beam tandem mass spectrometer. A flow tube ion source produces Hf+ in its 2D (6s25d1) electronic ground state level. Corresponding state-specific reaction c...2010-01-01
34 Miller, Joel StevenDecamethylnickelocenium hydrogen-7,7,8,8-tetracyanoperfluoro-p-quinodimethandiide: isolation of the protonated weak base [HTCNQF4]-Unprecedently stable hydrogen-7,7,8,8- tetracyanoperfluoro-p-quinodimethandiide, [HTCNQF4]-, is isolated and crystallographically characterized.Structure; Electron; Transfer1996
35 Morse, Michael DavidThe ground state and excited ?-hole states of CuAuResonant two-photon ionization spectroscopy has been applied to jet-cooled diatomic CuAu. Eight band systems have been observed, rotationally resolved, and analyzed. The ground state is X??+ in symmetry, deriving from the 3d??Cu 5d??Au, ?? molecular configuration. Its bond length has been determined...1991
36 Miller, Joel StevenZero field splitting, field-dependent magnetization of mixed-valent S = 3/2 Diruthenium(II,III) tetracarboxylatesThe 2 K field-dependent magnetization, M(H), of S = 3/2 [RunII/III2(OAc)4]+ was studied. [RuII/III 2(OAc)4]+ exhibits an unusually low magnetization with respect to that predicted by the classical Brillouin function. This reduced value is a consequence of the large anisotropy arising from the large ...Spin; Coupling; Expressions2004
37 Stang, Peter J.Supramolecular chemistry and molecular design: self-assembly of molecular squaresModem supramolecular chemistry has been described as organized polymolecular systems held together by noncovalent interactions and represents one of the major frontiers in the chemical sciences.'-' At present the field is dominated by the hydrogen bonding motif that mimics biological systems and th...Molecular design; Molecular squares1997
38 Miller, Joel StevenPhotoelectron spectra of transition-metal carbonyl complexes: comparison with the spectra of adsorbed COThe uv and x-ray photoelectron spectra of carbon monoxide and transition-metal (TM) carbonyl complexes have been studied. The systematic changes in these spectra were recorded as the number of metal atoms in the complexes was increased and as the bonding configuration of the CO changed. The observat...TM carbonyl complexes; electron binding energies; metal atoms1978
39 Miller, Joel StevenSynthesis, structural, and magnetic characterization of substituted benzoimidazole-l-yl N,N'-dioxidesThe crystal structures, EPR spectra and magnetic properties of the novel halogen- and cyano-substituted nitronyl nitroxide radicals 2-(2,6-dichlorophenyl)benzimidazolyl N,N'-dioxide, 6, 2-(2,6-difluorophenyl)benzimidazolyl N,N'- dioxide, 7, 2-(2-chloro-6-fluorophenyl)benzimidazolyl N,N'-dioxide, 8,...Organic; Ferromagnetic; Coupling2004
40 Miller, Joel StevenPhotoelectron spectra of transition-metal carbonyl complexes: comparison with the spectra of adsorbed COThe uv and x-ray photoelectron spectra of carbon monoxide and transition-metal (TM) carbonyl complexes have been studied. The systematic changes in these spectra were recorded as the number of metal atoms in the complexes was increased and as the bonding configuration of the CO changed. The observat...TM carbonyl complexes; electron binding energies; metal atoms1978
41 Armentrout, Peter B.Infrared multiple photon dissociation spectroscopy of cationized cysteine: effects of metal cation size on gas-phase conformationAbstract The gas-phase structures of cationized cysteine (Cys) including complexes with Li+, Na+, K+, Rb+, and Cs+, as well as protonated Cys, are examined by infrared multiple photon dissociation (IRMPD) action spectroscopy utilizing light generated by a free electron laser, in conjunction with q...2010
42 Morse, Michael DavidResonant two-photon ionization spectroscopy of BNBTriatomic BNB has been produced by laser ablation of a boron nitride rod in a supersonic expansion of helium carrier gas and has been investigated using resonant two-photon ionization spectroscopy in the visible region. The B? 2IIg?X? 2?u + band system has been recorded near 514 nm and is dominated ...2006
43 Miller, Joel StevenCollinear ferromagnetism and spin orientation in the molecule-based magnets M[N(CN)2]2 (M=Co,Ni)Zero-field unpolarized neutron powder diffraction has been used to study the low-T magnetic structure and T-dependent crystal structure of M[N(CN)2]2 (M=Co,Ni). Both compounds show collinear ferromagnetism with spin orientation along the c axis. The results provide the determination of a complete ma...Magnetic; Diffraction; Structure1999
44 Miller, Joel Steven; Epstein, Arthur J.Quest for molecule-based magnetsIn the past decade a new class of magnets possessing spins on organic species have been discovered and studied. These magnets can be fabricated at room temperature and may enable useful devices and/or processes. Herein we discuss several of the mechanisms that can enable the stabilization of magn...Mechanisms; Ferromagnetic; Spin coupling1996
45 Poulter, Charles Dale; Jiang, YunfengBTS1 encodes a geranylgeranyl diphosphate synthase in Saccharomyces cerevisiaeProtein prenylation utilizes different types of isoprenoids groups, namely farnesyl and geranylgeranyl, to modify proteins. These lipophilic moieties attach to carboxyl-terminal cysteine residues to promote the association of soluble proteins to membranes. Most prenylated proteins are geranylgeranyl...Amino Acid Sequence; Cloning, Molecular; Gene Expression1995-09-15
46 Miller, Joel Steven; Epstein, Arthur J.Local structural order in the disordered vanadium tetracyanoethylene room-temperature molecule-based magnetWe determined the vanadium oxidation state and local coordination environment in disordered samples of magnetic V[TCNE]x(x=2) prepared by chemical vapor deposition (CVD). Systematic studies of the x-ray absorption near-edge structure (XANES) in this material and reference compounds show that V ions ...Magnetic; Solvent; Structure2004
47 Morse, Michael DavidSpectroscopy and electronic structure of jet-cooled NiCuDiatomic nickel-copper, NiCu, has been investigated by resonant two-photon ionization spectroscopy in a jet-cooled molecular beam. Six band systems have been identified over the range 11 500-16 500 cm-1. The ground state of NiCu has been determined to be X 2?5/2, with ?"e = 273.01 ? 1.15 cm-1, ?"exe...1988
48 Voth, Gregory AlanQuantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid waterA detailed analysis of the infrared lineshapes corresponding to the intramolecular bond vibrations of HOD in either H2O or D2O is presented here in order to quantitatively assess the accuracy of centroid molecular dynamics in reproducing the correct features of the infrared spectrum of water at amb...2010
49 Armentrout, Peter B.The simplest b 2 + ion: determining its structure from its energetics by a direct comparison of the threshold collision-induced dissociation of protonated oxazolone and diketopiperazineEnergy-resolved collision-induced dissociation of b2 + ions derived from protonated GGG and GAG are compared with that of protonated diketopiperazine (H+DKP). Absolute dissociation cross sections are obtained using a guided ion beam tandem mass spectrometer and analyzed using statistical methods. T...2012
50 Miller, Joel StevenDinuclear iron(II) complex, [(TPyA)FeII(THBQ 2-)FeII(TPyA)](BF4)2 [TPyA = tris(2-pyridylmethyl)amine; THBQ2- = 2,3,5,6-tetrahydroxy-1,4- benzoquinonate] exhibiting both spin crossover with hysteresis and ferromagnetic exchangeDinuclear [(TPyA)FeII(THBQ22)FeII(TPyA)](BF4)2 (1) possesses hydrogen bonding interactions that form a 1-D chain, and p-p interactions between the 1-D chains that give rise to a 2-D supramolecular-layered structure, inducing hysteresis in the spin crossover behavior; 1 has shown spin crossover behav...Dinuclear complexes2008
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