spartan '08 for macintosh (Wavefunction inc)
90
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Wavefunction inc
spartan '08 for macintosh
Spartan '08 For Macintosh, supplied by Wavefunction inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/spartan+'08+for+macintosh/spartan++08+for+macintosh/pm34739238-305-7-8
Average 90 stars, based on 1 article reviews
Spartan '08 For Macintosh, supplied by Wavefunction inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/spartan+'08+for+macintosh/spartan++08+for+macintosh/pm34739238-305-7-8
Average 90 stars, based on 1 article reviews
spartan '08 for macintosh - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Cryogenic "Iodide-Tagging" Photoelectron Spectroscopy: A Sensitive Probe for Specific Binding Sites of Amino Acids. Article Snippet: 1989, 10, 221−264. (45) Spartan ’08 for Article Title: Zwitterion vs neutral structures of amino acids stabilized by a negatively charged site: infrared photodissociation and computations of proline-chloride anion. Article Snippet: Infrared photodissociation (IRPD) spectra are reported for a proline−chloride anion cluster along with its d2and d7-isotopomers.. The spectral data indicate that proline is in its neutral form as opposed to a zwitterion, and computations are in agreement in that some neutral conformers are energetically low-lying and reproduce the observed spectra.. Zwitterionic conformers are predicted to be essentially as stable as the neutral ones and should be significantly populated; however, there is no evidence for these structures in the IRPD spectra. Article Title: Anion Binding of One-, Two-, and Three-Armed Thiourea Receptors Examined via Photoelectron Spectroscopy and Quantum Computations. Article Snippet: Benzene rings substituted with 1−3 thiourea containing arms (1−3) were examined by photoelectron spectroscopy and density functional theory computations.. Their conjugate bases and chloride, acetate, and dihydrogen phosphate anion clusters are reported.. The resulting vertical and adiabatic detachment energies span 3.93−5.82 eV (VDE) and 3.65−5.10 (ADE) for the deprotonated species and 4.88−5.97 eV (VDE) and 4.45−5.60 eV (ADE) for the anion complexes. Article Title: Electron-withdrawing trifluoromethyl groups in combination with hydrogen bonds in polyols: Brønsted acids, hydrogen-bond catalysts, and anion receptors. Article Snippet: Electron-withdrawing trifluoromethyl groups were characterized in combination with hydrogen-bond interactions in three polyols (i.e., CF3CH(OH)CH2CH(OH)CF3, 1; (CF3)2C(OH)C(OH)(CF3)2, 2; ((CF3)2C(OH)CH2)2CHOH, 3) by pKa measurements in DMSO and H2O, negative ion photoelectron spectroscopy and binding constant determinations with Cl−.. Their catalytic behavior in several reactions were also examined and compared to a Brønsted acid (HOAc) and a commonly employed thiourea ((3,5(CF3)2C6H3NH)2CS).. The combination of inductive stabilization and hydrogen bonds was found to afford potent acids which are effective catalysts. Article Title: Electrostatically defying cation-cation clusters: can likes attract in a low-polarity environment? Article Snippet: Like-charge ion pairing is commonly observed in protein structures and plays a significant role in biochemical processes.. Density functional calculations combined with the conductor-like polarizable continuum model were employed to study the formation possibilities of doubly charged noncovalently linked complexes of a series of model compounds and amino acids in the gas phase and in solution.. Hydrogen bond interactions were found to offset the Coulombic repulsion such that cation−cation clusters are minima on the potential energy surfaces and neither counterions nor solvent molecules are needed to hold them together. Article Title: The effect of hydrophobicity upon the direct mutagenicity of N-acyloxy-N-alkoxyamides--Bilinear dependence upon LogP. Article Snippet: N-Acyloxy-N-alkoxyamides 1 are direct-acting mutagens for which a bilinear QSAR has been established, which predicts with accuracy their activity in the Ames reverse mutation assay in Salmonella typhimurium TA100, based upon their hydrophobicity (LogP), reactivity (pKA of the carboxylic acid of the N-carboxyl group) and TAFT steric parameters.. From activity data for 55 congeners and incorporating five mutagens bearing long-chain hydrocarbons on the alkoxyl and acyloxyl groups, designed for this study, a maximal LogPo, is found to be LogP = 6.4.. Mutagens with LogP < than this value show a linear hydrophobic utagenicity irect-acting electrophilic amides mes test ydrophobic effects ilinear QSAR NA binding dependence (h = 0.24) relating to their binding to bacterial DNA and those with LogP > LogPo undergo lipid entrapment which masks the DNA binding effect. Article Title: Flexible Acyclic Polyol-Chloride Anion Complexes and Their Characterization by Photoelectron Spectroscopy and Variable Temperature Binding Constant Determinations. Article Snippet: Flexible acyclic alcohols with one to five hydroxyl groups were bound to a chloride anion and these complexes were interrogated by negative ion photoelectron spectroscopy and companion density functional theory computations.. The resulting vertical detachment energies are reproduced on average to 0.10 eV by M06-2X/aug-cc-pVTZ predictions and range from 4.45−5.96 eV.. These values are 0.84−2.35 eV larger than the adiabatic detachment energy of Cl− as a result of the larger hydrogen bond networks in the bigger polyols. Article Title: Observation and Exploitation of Spin-Orbit Excited Dipole-Bound States in Ion-Molecule Clusters. Article Snippet: We report an observation of spin−orbit excited dipole-bound states (DBSs) in arginine−iodide complexes (Arg·I−) by using temperaturedependent, wavelength-resolved “iodide-tagging” negative ion photoelectron spectroscopy.. The observed DBSs are bound to the spin−orbit excited I(P1/2) level of the neutral Arg·I complex in zwitterionic conformations and identified based on the resonant enhancement due to spin−orbit electronic autodetachment from the I(P1/2) DBS to the I( P3/2) neutral ground state.. The observed DBS binding energies are correlated to the dipole moments of neutral Arg·I isomers and tautomers. |