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1Academic Journal
المؤلفون: Neuhaus, Patrik, Sander, Wolfram
المصدر: Angewandte Chemie / International edition
مصطلحات موضوعية: ddc:000, ddc:540, Biradicals, Density functional theory (B3LYP, UB3LYP), ESR, IR spectra, isolation and characterization of the triradical 1,3,5-trimethylenebenzene), Magnetic materials (org.), Molecular structure (optimized), Molecular vibration, Radicals role, Spin state, Thermal decomposition (flash), UV absorption (UV-visible), Zero field splitting (isolation and characterization of the triradical 1,3,5-trimethylenebenzene)
وصف الملف: 7277–7280
Relation: urn:issn:1433-7851
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2Academic Journal
المصدر: Chemistry
مصطلحات موضوعية: ddc:000, ddc:540, ab initio, DFT, matrix isolation, and IR on photochem. and reactivity of Ph radical-water system), Density functional theory (B3LYP, Molecular structure (optimized), Pi-pi interaction, Potential energy surface, Stereoisomers, Transition state structure (ab initio
وصف الملف: 8679–8689
Relation: urn:issn:0947-6539
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3Academic Journal
المؤلفون: Mardyukov, Artur, Sánchez-García, Elsa, Sander, Wolfram
المصدر: The journal of physical chemistry / A
مصطلحات موضوعية: ddc:000, ddc:540, Binding energy, Dimers Role: PEP (Physical, engineering or chemical process), PRP (Properties), PROC (Process) (hydrogen-bonded, Hydrogen Bond, IR spectra, matrix isolation and ab initio study of noncovalent complexes between formamide and acetylene), Matrix media, Molecular Orientation, Molecular structure (optimized, Molecular vibration, MP2, Stretching vibration, Trimers Role: PEP (Physical, PROC (Process) (hydrogen bonded, Vibrational frequency (matrix isolation and ab initio study of noncovalent complexes between formamide and acetylene)
وصف الملف: 1086–1095
Relation: urn:issn:1520-5215; urn:issn:1089-5639
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4Academic Journal
المؤلفون: Wagner, Tobias, Lange, Jens, Grote, Dirk, Sander, Wolfram, Schaumann, Ernst, Adiwidjaja, Gunadi, Adam, Arnold, Kopf, Jürgen
المصدر: European journal of organic chemistry
مصطلحات موضوعية: ddc:540, Alkenes Role: RCT (Reactant), RACT (Reactant or reagent) (prepn., structural characterization, and reactivity of organylthio(silyl)carbenes), Carbenes, Crystal Structure, Cycloaddition reaction (stereoselective), Diazo compounds Role: RCT (Reactant), SPN (Synthetic preparation), PREP (Preparation), Elimination reaction, Molecular structure (optimized, Molecular structure (prepn., prepn.
وصف الملف: 5198–5207
Relation: urn:issn:1434-193X
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5Academic Journal
المؤلفون: Mardyukov, Artur, Sander, Wolfram
المصدر: Chemistry
مصطلحات موضوعية: ddc:000, ddc:540, Conformation, Density functional theory (B3LYP, UB3LYP, IR spectra, matrix isolation and spectroscopic characterization of the phenylperoxy radical and its rearranged products), Molecular structure (optimized, Optical absorption (transient), Photolysis, Potential barrier, Radicals Role: FMU (Formation, unclassified), PRP (Properties), FORM (Formation, nonpreparative) (matrix isolation and spectroscopic characterization of the phenylperoxy radical and its rearranged products), Ring Opening, Stretching vibration (carbonyl, Thermal decomposition (flash, Total energy (matrix isolation and spectroscopic characterization of the phenylperoxy radical and its rearranged products)
وصف الملف: 1462–1467
Relation: urn:issn:0947-6539
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6Academic Journal
المصدر: Angewandte Chemie / International edition
مصطلحات موضوعية: ddc:000, ddc:540, Density functional theory (UM05-2X, Hydrogen bond (OH.pi, interaction and reaction of Ph radical with water: source of OH radicals), IR spectra, Isotope effect (deuterium, vibrational shift, Molecular structure (optimized, Photolysis, Stretching vibration (hydroxyl, Van der Waals complexes Role: PRP (Properties) (interaction and reaction of Ph radical with water: source of OH radicals), Vibrational frequency, Water of hydration (interaction and reaction of Ph radical with water: source of OH radicals)
وصف الملف: 4804–4807
Relation: urn:issn:1433-7851
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7Academic Journal
المؤلفون: Entfellner, Michaela, Boesl, Ulrich
مصطلحات موضوعية: info:eu-repo/classification/ddc, Molecular structure (optimized photodetachment-photoelectron spectroscopy of disulfanide) Electron affinity Electron photodetachment Excited electronic state Ground state Molecular vibration Photoelectron spectra Vibrational frequency (photodetachment-photoelectron spectroscopy of disulfanide) Radicals Role: PRP (Properties) (photodetachment-photoelectron spectroscopy of disulfanide) photodetachment photoelectron spectroscopy disulfanide
Relation: https://mediatum.ub.tum.de/1174833
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8Academic Journal
المؤلفون: Grime, Richard W., Helliwell, Madeleine, Hussain, Zaffar I., Lancashire, Hannah N., Mason, Christopher R., McDouall, Joseph J W, Mydlowski, Christopher M., Whiteley, Mark W.
المصدر: Grime , R W , Helliwell , M , Hussain , Z I , Lancashire , H N , Mason , C R , McDouall , J J W , Mydlowski , C M & Whiteley , M W 2008 , ' Metallacumulenylidene complexes in the cycloheptatrienyl molybdenum series [Mo{(C)n=CR2}L2(η-C7H 7)]+ (n = 0-2; L2 = P-Donor Ligand). X-ray crystal structures of [Mo{C=C(H)Ph}{P(OMe)3}2(η-C 7H7)][BF4]and [Mo(C=C=CPh2)(dppe) (η7-C. ' , Organometallics , vol. 27 , no. 5 , pp. 857-871 . https://doi.org/10.1021/om700920t
مصطلحات موضوعية: Carbene complexes Role: PRP (Properties), RCT (Reactant), SPN (Synthetic preparation), PREP (Preparation), RACT (Reactant or reagent) (Group VIB element complexes, cumulenylidene, prepn. and structure of cycloheptatrienylmolybdenum oxacyclocarbenes, vinylidenes and allenylidenes via cycloheptatrienylmolybdenum complexes and terminal alkynes and DFT study of cumulenylidene orientations), Carbene complexes, Metallocenes Role: PRP (Properties), Group VIB element complexes Role: PRP (Properties), RACT (Reactant or reagent) (carbene complexes, NMR (carbon-13, Sandwich compounds Role: PRP (Properties), RACT (Reactant or reagent) (half-sandwich, cycloheptatrienylmolybdenum, RACT (Reactant or reagent) (metallocenes, Crystal structure, Molecular structure (of cycloheptatrienyl molybdenum vinylidene and allenylidene complexes), Molecular structure (optimized, of cycloheptatrienylmolybdenum and cyclopentadienylruthenium carbene, vinylidene and allenylidene complexes), NMR (phosphorus-31, Conformation, HOMO, LUMO, NMR, Rotamers, Rotational barrier (prepn. and structure of cycloheptatrienylmolybdenum oxacyclocarbenes
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9Academic Journal
المؤلفون: Neuhaus, Patrik, Grote, Dirk, Sander, Wolfram
المصدر: American Chemical Society: Journal
مصطلحات موضوعية: ddc:000, ddc:540, Biradicals Role: PEP (Physical, engineering or chemical process), PRP (Properties), RCT (Reactant), SPN (Synthetic preparation), PREP (Preparation), PROC (Process), RACT (Reactant or reagent) (matrix isolation, spectroscopic characterization, and photoisomerization of m-xylylene), ESR, IR dichroism, IR spectra, Isomerization (photoisomerization), matrix isolation, Molecular structure (optimized, Molecular vibration (matrix isolation, Singlet state, Thermal decomposition (flash, Total energy (electronic, Triplet state (of m-xylylene, UV absorption (UV-visible
وصف الملف: 2993–3000
Relation: urn:issn:0002-7863
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10Academic Journal
المؤلفون: Crabtree, Kyle N., Hostetler, Katherine J., Munsch, Tamara E., Neuhaus, Patrik, Lahti, Paul M., Sander, Wolfram, Poole, James S.
المصدر: The journal of organic chemistry
مصطلحات موضوعية: ddc:000, ddc:540, CASSCF, comparative study of photochem. of azidopyridine 1-oxides), Cycloaddition reaction (intramol., Density functional theory (B3LYP, Electron spin density, ESR, IR spectra, Matrix media (argon glass or glassy 2-methyltetrahydrofuran, Molecular structure (optimized, Molecular vibration, MP2, Oscillator strength, Perturbation theory (CASPT2-N, Photochemistry, Photolysis, Potential energy hypersurface, Ring enlargement, Singlet state, Singlet-triplet transition, Total energy, Transition state structure, Triplet state, UV and visible spectra, Vibrational frequency, Zero field splitting, Zero point energy (comparative study of photochem. of azidopyridine 1-oxides)
وصف الملف: 3441–3451
Relation: urn:issn:0022-3263
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11Academic Journal
المؤلفون: Entfellner, Michaela, Boesl, Ulrich
مصطلحات موضوعية: info:eu-repo/classification/ddc, Molecular structure (optimized photodetachment-photoelectron spectroscopy of disulfanide) Electron affinity Electron photodetachment Excited electronic state Ground state Molecular vibration Photoelectron spectra Vibrational frequency (photodetachment-photoelectron spectroscopy of disulfanide) Radicals Role: PRP (Properties) (photodetachment-photoelectron spectroscopy of disulfanide) photodetachment photoelectron spectroscopy disulfanide, geo, archeo
Relation: https://mediatum.ub.tum.de/1174833
الاتاحة: https://mediatum.ub.tum.de/1174833
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12Academic Journal
المؤلفون: Koziol, Lucas, Winkler, Michael, Houk, K. N., Venkataramani, Sugumar, Sander, Wolfram, Krylov, Anna I.
المصدر: The journal of physical chemistry / A
مصطلحات موضوعية: ddc:540, ab initio modeling of mol. and electronic structure of 1,2,3-tridehydrobenzene), Band Gap, CCSD, CCSDT, Coupled cluster (spin-flip model, Density functional theory (B3LYP, Density functional theory (BLYP, Electron configuration, Electronic state (doublet, Electronic Structure, Frontier molecular orbital, Ground state, Molecular structure (optimized, Radicals Role: PRP (Properties) (triradicals), Spin state, Vibrational frequency (ab initio modeling of mol. and electronic structure of 1,2,3-tridehydrobenzene)
وصف الملف: 5071–5080
Relation: urn:issn:1520-5215; urn:issn:1089-5639
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13Academic Journal
المؤلفون: Ketkov, Sergey Yu, Selzle, Heinrich L.
مصطلحات موضوعية: info:eu-repo/classification/ddc, Local density approximation (local spin d. approxn. vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) Molecular structure (optimized vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) Cations Ionization potential Vibrational frequency (vibrational frequencies, zero point energies and ionization energy of bis(η6-benzene)chromium as studied by d. functional theory) bisbenzene chromium sandwich compd vibrational frequency ionization energy benzenechromium cation sandwich vibrational frequency zero point ionization energy
Relation: https://mediatum.ub.tum.de/1174808
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14Academic Journal
المؤلفون: Sánchez-García, Elsa, Montero, Luis A., Sander, Wolfram
المصدر: The journal of physical chemistry / A
مصطلحات موضوعية: ddc:540, Binding energy, Cluster structure, Clusters (hydrogen-bonded, computational study of noncovalent complexes between formamide and formic acid), Dimers Role: PRP (Properties) (hydrogen-bonded, hetero-dimers, Hydrogen Bond, Molecular structure (optimized), Vibrational frequency, Zero point energy (computational study of noncovalent complexes between formamide and formic acid)
وصف الملف: 12613–12622
Relation: urn:issn:1520-5215; urn:issn:1089-5639
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15Academic Journal
المؤلفون: Kolano, Christoph, Bucher, Götz, Grote, Dirk, Schade, Olaf, Sander, Wolfram
المصدر: Photochemistry and photobiology
مصطلحات موضوعية: ddc:540, Abstraction reaction (chlorine from carbon tetrachloride solvent, Activation enthalpy, Bond angle (dihedral, Carbonyl group, Conformation, Conformational transition enthalpy (internal rotation, Decarbonylation, Decarboxylation (lack of 2,2,2-trifluoroethoxycarbonyl radical, Density functional theory (B3LYP, UB3LYP, Density functional theory (UBPW91, ESR, g-factor (TRIR, TREPR, and computational study on reactivity and structure of 2,2,2-trifluoroethoxycarbonyl radical), Hyperfine splitting, Internal rotation, Molecular structure (optimized, Molecular vibration, MP2 (UMP2, Photolysis, Radicals Role: FMU (Formation, unclassified), PRP (Properties), RCT (Reactant), FORM (Formation, nonpreparative), RACT (Reactant or reagent) (life-time, Recombination
وصف الملف: 332–338
Relation: urn:issn:0031-8655
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16Academic Journal
المؤلفون: Tschurl, Martin, Boesl, Ulrich, Gilb, Stefan
مصطلحات موضوعية: info:eu-repo/classification/ddc, Density functional theory (B3LYP B3LYP calcd. structure of phenanthrene monohydrate) Polycyclic compounds Role: PRP (Properties) (arom. hydrocarbons correlation between the electron affinity and the redn. potential of polycyclic arom. hydrocarbons) Reduction potential (correlation between the electron affinity and the redn. potential of polycyclic arom. hydrocarbons) Electron affinity Electron photodetachment Photoelectron spectra Van der Waals clusters Water of hydration (electron affinity of phenanthrene) Dissociative electron capture Mass spectra (mass spectra of phenanthrene) Molecular structure (optimized B3LYP calcd. structure of phenanthrene monohydrate) Aromatic hydrocarbons Role: PRP (Properties) (polycyclic correlation between the electron affinity and the redn. potential of polycyclic arom. hydrocarbons) electron affinity phenanthrene photodetachment photoelectron spectroscopy
Relation: https://mediatum.ub.tum.de/1174799
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17Academic Journal
المؤلفون: Reisner, Erwin, Arion, Vladimir B., Rufińska, Anna, Chiorescu, Ion, Schmid, Wolfgang F., Keppler, Bernhard K.
المصدر: Reisner , E , Arion , V B , Rufińska , A , Chiorescu , I , Schmid , W F & Keppler , B K 2005 , ' Isomeric [RuCl2(dmso)2(indazole)2] complexes: Ruthenium(II)-mediated coupling reaction of acetonitrile with 1H-indazole ' , Dalton Transactions , no. 14 , pp. 2355-2364 . https://doi.org/10.1039/b503650j
مصطلحات موضوعية: Diastereomers (geometric, prepn. and crystal structure and optimized geometry and electronic structure and cyclic voltammetry and indazole-acetonitrile coupling reaction of isomeric ruthenium DMSO indazole complexes), Acylation (mechanism, metal-assisted iminoacylation of isomeric ruthenium DMSO indazole complexes on reaction with acetonitrile), Crystal structure, Molecular structure, Oxidation, Oxidation potential (of ruthenium DMSO complexes with indazole/amidine), Molecular orbital, Total energy (of ruthenium DMSO indazole isomeric complexes), Hydrogen bond (of ruthenium DMSO indazole/amidine complexes), Molecular structure (optimized, of ruthenium DMSO indazole isomeric complexes), ruthenium indazole DMSO isomeric complex prepn structure coupling acetonitrile, amidine ruthenium DMSO complex prepn structure, crystal structure ruthenium DMSO indazole amidine complex, geometry optimized ruthenium DMSO indazole isomeric complex, electronic structure ruthenium DMSO indazole isomeric complex, cyclic voltammetry ruthenium DMSO indazole amidine complex, iminoacylation ruthenium DMSO indazole isomeric complex
الاتاحة: https://research.manchester.ac.uk/en/publications/13522c45-64c0-48da-a4f2-28391d6f6af2
https://doi.org/10.1039/b503650j
https://doi.org/10.5517/cc8xv00&sid=DataCite
https://doi.org/10.5517/cc8xv33&sid=DataCite
https://doi.org/10.5517/cc8xv44&sid=DataCite
https://doi.org/10.5517/cc8xv11&sid=DataCite
https://doi.org/10.5517/cc8xv22&sid=DataCite -
18Academic Journal
المؤلفون: Venkataramani, Sugumar, Winkler, Michael, Sander, Wolfram
المصدر: Angewandte Chemie / International edition
مصطلحات موضوعية: ddc:540, Electron configuration, Electronic state (doublet, 2 low-lying, IR spectra, isolation and IR spectroscopical characterization of 1,2,3-tridehydrobenzene in neon cryogenic matrixes), Molecular structure (optimized, Photolysis, Potential barrier, Potential energy (vs. C1-C3 distance), Radicals Role: FMU (Formation, unclassified), PRP (Properties), RCT (Reactant), FORM (Formation, nonpreparative), RACT (Reactant or reagent) (isolation and IR spectroscopical characterization of 1,2,3-tridehydrobenzene in neon cryogenic matrixes), Stability (relative of 2 low-lying doublet states, Transition state structure (between 2A1 and 2B2, Vibrational frequency (isolation and IR spectroscopical characterization of 1,2,3-tridehydrobenzene in neon cryogenic matrixes)
وصف الملف: 6306–6311
Relation: urn:issn:1433-7851
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19Academic Journal
المؤلفون: Sander, Wolfram, Gantenberg, Marcus
المصدر: Spectrochimica acta / A
مصطلحات موضوعية: ddc:540, Conformation, Conformers, Dimerization, Dimers Role: PRP (Properties) (hydrogen-bonded, Hydrogen Bond, IR spectra, matrix isolation and computational study on aggregation of acetic and propionic acid in argon matrixes), Molecular association, Molecular structure (optimized), Molecular vibration, Potential energy surface (dimerization, Vibrational frequency (matrix isolation and computational study on aggregation of acetic and propionic acid in argon matrixes)
وصف الملف: 902–909
Relation: urn:issn:0370-8322; urn:issn:0584-8539; urn:issn:1386-1425
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20Academic JournalNoncovalent complexes between dimethyl ether and formic acid-an ab initio and matrix isolation study
المصدر: ChemPhysChem
مصطلحات موضوعية: ddc:540, ab initio and matrix isolation study of noncovalent complexes between di-Me ether and formic acid), Basis sets, Binding energy, Dimers Role: PEP (Physical, engineering or chemical process), PRP (Properties), PYP (Physical process), PROC (Process) (hydrogen-bonded, Hydrogen Bond, IR spectra, Matrix media, Molecular Orientation, Molecular structure (optimized, Molecular vibration, MP2, Vibrational frequency, Zero-point vibrational energy (ab initio and matrix isolation study of noncovalent complexes between di-Me ether and formic acid)
وصف الملف: 618–624
Relation: urn:issn:1439-4235