Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using 13C NMR and Density Functional Theory-Natural Bond Order Analysis: The Central Importance of the Carboxylic Acid Carbon (English)
- New search for: Burnette, R.R.
- New search for: Burnette, R.R.
- New search for: Weinhold, F.
In:
The journal of physical chemistry <Washington, DC> / B
;
110
, 28
; 8832-8839
;
2006
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ISSN:
- Article (Journal) / Print
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Title:Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using 13C NMR and Density Functional Theory-Natural Bond Order Analysis: The Central Importance of the Carboxylic Acid Carbon
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Contributors:Burnette, R.R. ( author ) / Weinhold, F.
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Published in:The journal of physical chemistry <Washington, DC> / B ; 110, 28 ; 8832-8839
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Publisher:
- New search for: Soc.
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Place of publication:Washington, DC
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Publication date:2006
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
- New search for: che 50
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Table of contents – Volume 110, Issue 28
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 8599
-
Carbon-Cobalt Bond Distance and Bond Cleavage in One-Electron Reduced Methylcobalamin: A Failure of the Conventional DFT MethodSpataru, T. et al. | 2006
- 8605
-
Ultrafast Spectroscopy of Free-Base N-Confused TetraphenylporphyrinsAleman, E.A. et al. | 2006
- 8613
-
Femtosecond Pump-Probe Studies of Nitrosyl Chloride Photochemistry in SolutionCooksey, C.C. et al. | 2006
- 8623
-
Experimental and Theoretical Investigations of Solvation Dynamics of Ionic Fluids: Appropriateness of Dielectric Theory and the Role of DC ConductivityHalder, M. et al. | 2006
- 8627
-
Femtosecond Transient Absorption, Raman, and Electrochemistry Studies of Tetrasulfonated Copper Phthalocyanine in Water SolutionsAbramczyk, H. et al. | 2006
- 8637
-
Silicon Radicals in Silicon Oxynitride: A Theoretical ESR StudyCrosby, L.D. et al. | 2006
- 8645
-
Infrared, Raman, and DFT Vibrational Spectroscopic Studies of C60F36 and C60F48Popov, A.A. et al. | 2006
- 8653
-
Electron Transfer in Amino Acid·Nucleic Acid Base Complexes: EPR, ENDOR, and DFT Study of X-Irradiated N-Formylglycine·Cytosine Complex CrystalsSagstuen, E. et al. | 2006
- 8663
-
A Photoelectron and TPEPICO Investigation of the Acetone Radical CationRennie, E.E. et al. | 2006
- 8676
-
Experimental and Theoretical Study of the Vibrational Spectra of 12-Crown-4-Alkali Metal Cation ComplexesAl-Rusaese, S. et al. | 2006
- 8688
-
Pbm-Phenyl (m = 1-5) Complexes: an Anion Photoelectron Spectroscopy and Density Functional StudyLiu, H. et al. | 2006
- 8695
-
Alkane Bromination Revisited: "Reproportionation" in Gas-Phase Methane Bromination Leads to Higher Selectivity for CH3Br at Moderate TemperaturesLorkovic, I.M. et al. | 2006
- 8701
-
Crystallization of Aqueous Ammonium Sulfate Particles Internally Mixed with Soot and Kaolinite: Crystallization Relative Humidities and Nucleation RatesPant, A. et al. | 2006
- 8710
-
Theoretical Study of the Thermolysis of &bgr;-Hydroxyl AldehydesCastillo, N. et al. | 2006
- 8719
-
Heterogeneous Reactions of SO2 with HOCl and HOBr on Ice SurfacesJin, R. et al. | 2006
- 8729
-
Experimental and Theoretical Studies of the Phenyl Radical Reaction with PropenePark, J. et al. | 2006
- 8736
-
Skeletal Relaxation Effect on the Charge Transfer State Formation of 4-Dimethylamino,4'-cyanostilbeneAmatatsu, Y. et al. | 2006
- 8744
-
Insights into the Photochemical Processes of ClC(O)SCl from ab Initio CalculationsLin, L. et al. | 2006
- 8750
-
Spectral and Density Functional Studies on the Absorbance and Fluorescence Spectra of 2-R-5-Phenyl-1,3,4-oxadiazoles and Their Conjugate AcidsGaenko, A.V. et al. | 2006
- 8758
-
Theoretical Study on Photophysical and Charge Transport Properties of 1,6-Bis(2-hydroxyphenol)pyridylboron Bis(4-n-butylphenyl)phenyleneamine CompoundYang, G. et al. | 2006
- 8763
-
Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroanilineWhitten, A.E. et al. | 2006
- 8777
-
A New Algorithm for Molecular Fragmentation in Quantum Chemical CalculationsBettens, R.P.A. et al. | 2006
- 8786
-
Exploring the Ability of Frozen-Density Embedding to Model Induced Circular DichroismNeugebauer, J. et al. | 2006
- 8797
-
Theoretical Study of the Kinetics of the Reactions Se + O2 → Se + O and As + HCl → AsCl + HUrban, D.R. et al. | 2006
- 8802
-
Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to Infrared Multiphoton Dissociation ExperimentsMarinica, D.C. et al. | 2006
- 8811
-
Directional Dependence of the Mean Excitation Energy and Spectral Moments of the Dipole Oscillator Strength Distribution of Glycine and Its ZwitterionSauer, S.P.A. et al. | 2006
- 8818
-
Theoretical Study on the Structure of the BrO HydratesGalvez, O. et al. | 2006
- 8826
-
Role of Mg2+ and Ca2+ in DNA Bending: Evidence from an ONIOM-Based QM-MM Study of a DNA FragmentSundaresan, N. et al. | 2006
- 8832
-
Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using 13C NMR and Density Functional Theory-Natural Bond Order Analysis: The Central Importance of the Carboxylic Acid CarbonBurnette, R.R. et al. | 2006
- 8840
-
Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous SolutionGutowski, K.E. et al. | 2006
- 8857
-
Solvent Reorganization Entropy of Electron Transfer in Polar SolventsGhorai, P.K. et al. | 2006
- 8864
-
Heats of Formation and Singlet-Triplet Separations of Hydroxymethylene and 1-HydroxyethylideneMatus, M.H. et al. | 2006
- 8872
-
A Group Electronegativity Equalization Scheme Including External Potential EffectsLeyssens, T. et al. | 2006
- 8880
-
Hamiltonian Matrix and Reduced Density Matrix Construction with Nonlinear Wave FunctionsShepard, R. et al. | 2006
- 8893
-
Theoretical Investigation of the Mechanisms of Reactions of H2CN and H2SiN with NOChen, H.-L. et al. | 2006
- 8901
-
Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthioneTorrent-Sucarrat, M. et al. | 2006
- 8912
-
Geometries, Thermodynamic Properties and Reactions of Methylzinc Alkoxide Clusters Studied by Density Functional Theory CalculationsSteudel, R. et al. | 2006
- 8925
-
Computational Study of the Thermochemistry of Organophosphorus(III) CompoundsDorofeeva, O.V. et al. | 2006
- 8933
-
Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted AnaloguesOhno, K. et al. | 2006
- 8942
-
An Assessment of Theoretical Procedures for Predicting the Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from BenzeneHemelsoet, K. et al. | 2006
- 8952
-
Electronic Structure of Cobalt Carbide, CoCTzeli, D. et al. | 2006
- 8963
-
Effect of Conjugation Path Length on Quadratic Nonlinear Optical Properties of Monomer and Aggregates of Zwitterionic Merocyanine DyesRay, P.C. et al. | 2006
- 8970
-
Comparative Study of Weak Interactions in Molecular Crystals: H-H Bonds vs Hydrogen BondsWolstenholme, D.J. et al. | 2006
- 8979
-
Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase MimicsPearson, J.K. et al. | 2006
- 8986
-
Density Functional Theory (DFT) Calculations of the Infrared Absorption Spectra of Acetaminophen Complexes Formed with Ethanol and Acetone SpeciesDanten, Y. et al. | 2006
- 9002
-
Atom-Bond Pairwise Additive Representation for Cation-Benzene Potential Energy Surfaces: An ab Initio Validation StudyAlberti, M. et al. | 2006
- 9011
-
Stability of High-Energy N14H42+ Ion and the Effects of Carbon and Halogen SubstitutionCottrell, R. et al. | 2006
- 9014
-
Molecular Structures of Benzoic Acid and 2-Hydroxybenzoic Acid, Obtained by Gas-Phase Electron Diffraction and Theoretical CalculationsAarset, K. et al. | 2006
- 9020
-
Double Ionization of Quaterrylene (C40H20) in Water-Ice at 20 K with Ly&agr; (121.6 nm) RadiationGudipati, M.S. et al. | 2006
- 13679
-
New Lamellar Structure Formed by an Adamantyl Derivative of Cholic AcidSoto Tellini, Victor Hugo / Jover, Aida / Galantini, Luciano / Pavel, Nicolae Viorel / Meijide, Francisco / Vázquez Tato, José et al. | 2006
- 13682
-
Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete FunctionsCisneros, G. Andrés / Piquemal, Jean-Philip / Darden, Thomas A. et al. | 2006
- 13685
-
Dispersion of Pristine Single-walled Carbon Nanotubes in Water by a Thiolated Organosilane: Application in Supramolecular NanoassembliesBottini, Massimo / Magrini, Andrea / Rosato, Nicola / Bergamaschi, Antonio / Mustelin, Tomas et al. | 2006
- 13689
-
Significant Enhancement of the Optical Second Harmonic Generation in a Poled Azopolymer Thin GratingLagugné-Labarthet, F. / Adamietz, F. / Rodriguez, V. / Sourisseau, C. et al. | 2006
- 13694
-
Interpretation of Apparent Activation Energies for Electron Transport in Dye-sensitized Nanocrystalline Solar CellsPeter, Laurence M. / Walker, Alison B. / Boschloo, Gerrit / Hagfeldt, Anders et al. | 2006
- 13700
-
A Strategy for Characterizing the Mixing State of Immiscible Aerosol Components and the Formation of Multiphase Aerosol Particles through CoagulationMitchem, Laura / Buajarern, Jariya / Ward, Andrew D. / Reid, Jonathan P. et al. | 2006
- 13704
-
Dynamic Stokes Shift and Excitation Wavelength Dependent Fluorescence of Dipolar Molecules in Room Temperature Ionic LiquidsSamanta, Anunay et al. | 2006
- 13717
-
Gold-Catalyzed Low-Temperature Growth of Cadmium Oxide Nanowires by Vapor TransportKuo, Tz-Jun / Huang, Michael H. et al. | 2006
- 13722
-
A SERS-Active System Based on Silver Nanoparticles Tethered to a Deposited Silver FilmAnderson, D. J. / Moskovits, M. et al. | 2006
- 13728
-
Ion Transport in the Microporous Titanosilicate ETS-10Wei, Ta-Chen / Hillhouse, Hugh W. et al. | 2006
- 13734
-
Photodegradation of Polyfluorene and Fluorene Oligomers with Alkyl and Aromatic DisubstitutionsLiu, Linlin / Tang, Shi / Liu, Meirong / Xie, Zengqi / Zhang, Wu / Lu, Ping / Hanif, Muddasir / Ma, Yuguang et al. | 2006
- 13741
-
Hydrated Cs+-Exchanged MFI Zeolites: Location and Population of Cs+ Cations and Water Molecules in Hydrated Cs6.6MFI from In and Ex Situ Powder X-ray Diffraction Data as a Function of Temperature and Other Experimental ConditionsMentzen, Bernard F. / Bergeret, Gérard / Emerich, Hermann / Weber, Hans-Peter et al. | 2006
- 13753
-
Characterization of Rh−Cr Mixed-Oxide Nanoparticles Dispersed on (Ga1 - x Zn x )(N1 - x O x ) as a Cocatalyst for Visible-Light-Driven Overall Water SplittingMaeda, Kazuhiko / Teramura, Kentaro / Lu, Daling / Takata, Tsuyoshi / Saito, Nobuo / Inoue, Yasunobu / Domen, Kazunari et al. | 2006
- 13759
-
Novel Photocatalysts for the Decomposition of Organic Dyes Based on Metal-Organic Framework CompoundsMahata, Partha / Madras, Giridhar / Natarajan, Srinivasan et al. | 2006
- 13769
-
Temperature-Dependent Dynamics of Water Confined in Nafion MembranesPaciaroni, A. / Casciola, M. / Cornicchi, E. / Marconi, M. / Onori, G. / Pica, M. / Narducci, R. et al. | 2006
- 13777
-
Antimony(III)-Doped PbWO4 Crystals with Enhanced Photoluminescence via a Shape-Controlled Sonochemical RouteGeng, Jun / Lu, Dujuan / Zhu, Jun-Jie / Chen, Hong-Yuan et al. | 2006
- 13786
-
Dynamics of Fresh and Freeze-Dried Strawberry and Red Onion by Quasielastic Neutron ScatteringJansson, H. / Howells, W. S. / Swenson, J. et al. | 2006
- 13793
-
Effect of Ni and Pd on the Geometry, Electronic Properties, and Active Sites of Copper ClustersFlorez, Elizabeth / Mondragón, Fanor / Fuentealba, Patricio et al. | 2006
- 13799
-
Characteristics and Performance of a “Universal” Membrane Suitable for Gas Separation, Pervaporation, and Nanofiltration ApplicationsVan der Bruggen, Bart / Jansen, Johannes C. / Figoli, Alberto / Geens, Jeroen / Boussu, Katleen / Drioli, Enrico et al. | 2006
- 13804
-
Photoisomerization of Azobenzenes and Spirocompounds in Nematic and in Twisted Nematic Liquid CrystalsBossi, Mariano L. / Murgida, Daniel H. / Aramendía, Pedro F. et al. | 2006
- 13812
-
Effects of Adsorbate Molecules on the Quadrupolar Interaction of Framework Aluminum Atoms in Dehydrated Zeolite H,Na-YJiao, Jian / Kanellopoulos, Johanna / Behera, Babita / Jiang, Yijiao / Huang, Jun / Reddy Marthala, V. R. / Ray, Siddharth S. / Wang, Wei / Hunger, Michael et al. | 2006
- 13819
-
Inclusion Complexes between β-Cyclodextrin and a Gemini Surfactant in Aqueous Solution: An NMR StudyGuerrero-Martínez, Andrés / González-Gaitano, Gustavo / Viñas, Montserrat H. / Tardajos, Gloria et al. | 2006
- 13819
-
Inclusion Complexes between beta-Cyclodextrin and a Gemini Surfactant in Aqueous Solution: An NMR StudyGuerrero-Martinez, A. / Gonzalez-Gaitano, G. / Vinas, M. H. / Tardajos, G. et al. | 2006
- 13829
-
Shape Evolution and Size-Controllable Synthesis of Cu2O Octahedra and Their Morphology-Dependent Photocatalytic PropertiesXu, Haolan / Wang, Wenzhong / Zhu, Wei et al. | 2006
- 13835
-
A General Approach to Porous Crystalline TiO2, SrTiO3, and BaTiO3 SpheresWang, Yawen / Xu, Hua / Wang, Xiaobing / Zhang, Xi / Jia, Huimin / Zhang, Lizhi / Qiu, Jianrong et al. | 2006
- 13841
-
Surface and Bulk Properties of Two Anionic Amphiphilic Penicillins in a Selective SolventBarbosa, Silvia / Antelo, Luis T. / Taboada, Pablo / Mosquera, Víctor et al. | 2006
- 13848
-
Effects of KI Encapsulation in Single-Walled Carbon Nanotubes by Raman and Optical Absorption SpectroscopyIlie, A. / Bendall, J. S. / Roy, D. / Philp, E. / Green, M. L. H. et al. | 2006
- 13858
-
Pressure-Induced Chemical Decomposition and Structural Changes of Boric AcidKuznetsov, Alexei Yu. / Pereira, Altair S. / Shiryaev, Andrei A. / Haines, Julien / Dubrovinsky, Leonid / Dmitriev, Vladimir / Pattison, Phil / Guignot, Nicolas et al. | 2006
- 13866
-
Optical Surface Properties and Morphology of MgO and CaO NanocrystalsStankic, Slavica / Bernardi, Johannes / Diwald, Oliver / Knözinger, Erich et al. | 2006
- 13872
-
Determination of Parameters of Electron Transport in Dye-Sensitized Solar Cells Using Electrochemical Impedance SpectroscopyAdachi, Motonari / Sakamoto, Masaru / Jiu, Jinting / Ogata, Yukio / Isoda, Seiji et al. | 2006
- 13881
-
Dispersion and Reactivity of Copper Catalysts Supported on Al2O3−ZrO2Sagar, Guggilla Vidya / Rao, Pendyala Venkat Ramana / Srikanth, Chakravartula S. / Chary, Komandur V. R. et al. | 2006
- 13889
-
Effects of Confinement on the Adsorption Behavior of Methane in High-Silica ZeolitesKishima, Madoka / Mizuhata, Hirotaka / Okubo, Tatsuya et al. | 2006
- 13897
-
A DFT Study of the Adsorption and Dissociation of CO on Sulfur-Precovered Fe(100)Curulla-Ferré, Daniel / Govender, A. / Bromfield, Tracy C. / Niemantsverdriet, J. W. (Hans) et al. | 2006
- 13905
-
A Comparative Study of the Surface Structure, Acidity, and Catalytic Performance of Tungstated Zirconia Prepared from Crystalline Zirconia or Amorphous Zirconium OxyhydroxideLebarbier, Vanessa / Clet, Guillaume / Houalla, Marwan et al. | 2006
- 13912
-
Reactivity of Oxide Precursor States on Ru(0001)Blume, Raoul / Christen, Wolfgang / Niehus, Horst et al. | 2006
- 13920
-
Density Function Theory Study of CO Adsorption on Fe3O4(111) SurfaceHuang, Dong-Mei / Cao, Dong-Bo / Li, Yong-Wang / Jiao, Haijun et al. | 2006
- 13926
-
Self-Organization of Carbon Nanotubes in Evaporating DropletsLi, Qingwen / Zhu, Yuntian T. / Kinloch, Ian A. / Windle, Alan H. et al. | 2006
- 13931
-
The Cycloadditions of Various Substituted Carbenes, Silylenes, and Germylenes onto the Diamond (100) Surface: A Theoretical ExplorationXu, Yi-Jun / Zhang, Yong-Fan / Li, Jun-Qian et al. | 2006
- 13941
-
Interaction of a Transition Metal Atom with Intrinsic Defects in Single-Walled Carbon NanotubesYang, Seong Ho / Shin, Weon Ho / Lee, Jung Woo / Kim, Se Yun / Woo, Seong Ihl / Kang, Jeung Ku et al. | 2006
- 13947
-
Electron Transport through Rectifying Self-Assembled Monolayer Diodes on Silicon: Fermi-Level Pinning at the Molecule−Metal InterfaceLenfant, S. / Guerin, D. / Tran Van, F. / Chevrot, C. / Palacin, S. / Bourgoin, J. P. / Bouloussa, O. / Rondelez, F. / Vuillaume, D. et al. | 2006
- 13959
-
Macroporous Polymer Thin Film Prepared from Temporarily Stabilized Water-in-Oil EmulsionHam, Hyeong Taek / Chung, In Jae / Choi, Yeong Suk / Lee, Sun Hwa / Kim, Sang Ouk et al. | 2006
- 13965
-
Movement and Diffusion of Paramagnetic Ions in a Magnetic FieldFujiwara, M. / Mitsuda, K. / Tanimoto, Y. et al. | 2006
- 13970
-
Low-Temperature Heat Capacity of Room-Temperature Ionic Liquid, 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imideShimizu, Yoshitaka / Ohte, Yoko / Yamamura, Yasuhisa / Saito, Kazuya / Atake, Tooru et al. | 2006
- 13976
-
Large-Scale Supramolecular Structure in Solutions of Low Molar Mass Compounds and Mixtures of Liquids. III. Correlation with Molecular Properties and InteractionsSedlák, Marián et al. | 2006
- 13985
-
Radiative Relaxation in Synthetic PheomelaninRiesz, Jennifer / Sarna, Tadeusz / Meredith, Paul et al. | 2006
- 13991
-
DNA Vibrational Coupling Revealed with Two-Dimensional Infrared Spectroscopy: Insight into Why Vibrational Spectroscopy Is Sensitive to DNA StructureKrummel, Amber T. / Zanni, Martin T. et al. | 2006
- 14001
-
Comment on “Density Functional Theory Study of Triangular Molybdenum Sulfide Nanocluster and CO Adsorption on It”Lélias, Marc-Antoine / Travert, Arnaud / van Gestel, Jacob / Maugé, Françoise et al. | 2006
- 14004
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Reply to “Comment on ‘Density Functional Theory Study of Triangular Molybdenum Sulfide Nanocluster and CO Adsorption on It'”Wen, Xiao-Dong / Zeng, Tao / Jiao, Haijun et al. | 2006