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1Author    A. Trebst, W. D. Onner, W. D. RaberRequires cookie*
 Title    Structure Activity Correlation of Herbicides Affecting Plastoquinone Reduction by Photosystem II: Electron Density Distribution in Inhibitors and Plastoquinone Species  
 Abstract    Molecular orbital calculations o f the net charge and the n charge distribution in several inhibitors and herbicides o f the functionally related group o f the diuron and dinoseb type are reported. They confirm the m odel that urea, am inotriazinone and triazine herbicides all have in common a positive ^-charge at a particular atom considered to be essential for binding. Phenol type inhibitors have different charge distribution and a m odel for their essential features is presented. The calculations support the finding that two different subunits with different binding characteristics are involved in inhibitor and plastoquinone function on the acceptor side o f photosystem II. Force-field model building and MO calculations o f the charge distribution o f a plastoquinone analogue with a butenyl side chain, o f two o f its sem iquinone forms and o f the hydroquinone, are reported, as well as their conform ation with the lowest energy content and their likely anionic forms. 
  Reference    Z. Naturforsch. 39c, 405—411 (1984); received D ecem ber 23 1983 
  Published    1984 
  Keywords    Herbicides, Plastoquinone, MO Calculation, Photosystem II 
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 TEI-XML for    default:Reihe_C/39/ZNC-1984-39c-0405.pdf 
 Identifier    ZNC-1984-39c-0405 
 Volume    39 
2Author    G. Em Ot, F. Renkingb, A. Nton, R. Ieker2, Josef Salbeck0, BerndS. Peiser1Requires cookie*
 Title    2,5,8,11-Tetra-terMmtyl-pen-xanthenoxanthene and its Dication Spectroelectrochemistry and Model Calculations on a Dioxa-22-7r-system  
 Abstract    Spectroelectrochemistry of 2,5,8,1 l-tetra-rm-butyl-p^n'-xanthenoxanthene 1 yields the UV/VIS spectra of the corresponding radical cation l '+ and dication 12+. The bathochromic shift for the dication 12+ relative to 1 and to the isoelectronic hydrocarbon anthanthrene (2) can be understood by quantum mechanical calculations {ab initio, AM 1) of model structures. 
  Reference    Z. Naturforsch. 51b, 377—380 (1996); received October 4 1995 
  Published    1996 
  Keywords    Spectroelectrochemistry, MO-Calculations, Xanthenoxanthenes, Radical Cation, Dication 
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 TEI-XML for    default:Reihe_B/51/ZNB-1996-51b-0377.pdf 
 Identifier    ZNB-1996-51b-0377 
 Volume    51 
3Author    H., H.Requires cookie*
 Title    Photoelectron Spectra and M olecular Properties, X L V I 1 Nitroso Compounds -Electron-rich Molecules  
  Reference    (Z. Naturforsch. 30b, 629—631 [1975]; received March 14 1975) 
  Published    1975 
  Keywords    Nitroso Compounds, MO Calculations, P E Spectra 
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 TEI-XML for    default:Reihe_B/30/ZNB-1975-30b-0629_n.pdf 
 Identifier    ZNB-1975-30b-0629_n 
 Volume    30 
4Author    Miki Hasegawa, Yasunori Yamada+, Ken-Ichi Kumagai, Toshihiko HoshiRequires cookie*
 Title    Electronic Structure of 2,6-Bis{./V-(2-hydroxyphenyl)immoinethyl}-4-methylphenol  
 Abstract    The electronic and molecular structure of 2,6-bis{/V-(2-hydroxyphenyl)iminomethyl}-4-methylphenol (hpimp) is clarified from the m easurements of electronic absorption and 'H NMR spectra in various solvents and an X-ray diffraction analysis, together with MO calcula­ tions. Electronic absorption bands of hpimp are at 422, 397.9, 359, 341, 294.3, 265.8, and 224 nm in the non-polar solvent cyclohexane. In polar solvents, such as methanol, an additional band which is assigned to a partly formed keto-am ine hpimp, is observed at 499 nm. From the ]H NM R spectra it is seen that hpimp exists in the enol-imine form in non-polar solvents, and as an equilibrium mixture of enol-imine and keto-amine forms in polar solvents. Each electronic absorption band of solid hpimp in a KBr disk is broadened compared with the solution state, and an additional band, again assigned to the keto-amine form, appears around 499 nm. A n X-ray diffraction analysis shows that hpimp assumes a keto-amine structure in the solid state, and forms a column structure along the c-axis. MO calculations suggest that the enol-imine hpimp has a twist structure around the two C -C single bonds, the twist angle being 100° to 120°. 
  Reference    Z. Naturforsch. 54b, 929—9 (1999); received January 8 1999 
  Published    1999 
  Keywords    Schiff Base, Electronic Structure Polarization Spectrum, X-Ray Data, MO Calculation 
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 TEI-XML for    default:Reihe_B/54/ZNB-1999-54b-0929.pdf 
 Identifier    ZNB-1999-54b-0929 
 Volume    54 
5Author    Hans-Peter Köst, Eva Benedikt, Edmund Cmiel, Siegfried SchneiderRequires cookie*
 Title    5N-Coprobiliverdin, a New Model Chromophore  
 Abstract    The synthesis of l5N-labeled coprobiliverdin III, a bile pigm ent with four conjugated pyrrole nuclei and four carboxylic acid side chains, is described. C oprobiliverdin is structurally characterized by chemical and various spectroscopic m ethods (e.g. chrom ic acid degradation, UV-vis-, IR-, mass spectroscopy). The results of 15N N M R studies reveal the potential value of this compound as a probe for structural interactions in biliproteins and as a reference for the future investigation of natural bile pigments deriving 
  Reference    Z. Naturforsch. 38c, 943 (1983); received July 7 1983 
  Published    1983 
  Keywords    Natural Bile Pigments, Coprobiliverdin III, Model C hrom ophore, Spectroscopy, MO-Calculations 
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 TEI-XML for    default:Reihe_C/38/ZNC-1983-38c-0943.pdf 
 Identifier    ZNC-1983-38c-0943 
 Volume    38 
6Author    Peter Hofmann, Alexander Sieber, Erich Beck, Ulrich SchubertRequires cookie*
 Title    Die Struktur vermeintlicher Di-und Triketone des Mono-und Diketone des Pyrrolin-1 The Structure of Supposed Di-and Triketones of 2,2,6,6-Tetramethylpiperidine: Mono-and Diketones of Pyrroline-1  
  Reference    Z. Naturforsch. 38b, 1192—1198 (1983); eingegangen am 15. Juni 1983 
  Published    1983 
  Keywords    Triketopiperidines, 4, 5-Dihydropyrrol-3, 4-diones, UY-Photoelectron Spectra, MO Calculations, X-Ray Structure 
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 TEI-XML for    default:Reihe_B/38/ZNB-1983-38b-1192.pdf 
 Identifier    ZNB-1983-38b-1192 
 Volume    38 
7Author    Hans Bock, R. Dammel, DarrylD. DesmarteauRequires cookie*
 Title    Gasphasen-Reaktionen, 59 [1, 2] Die Pyrolysen von Trifluormethylazid und Hexafluorazomethan Gas Phase Reactions, 59 [1, 2] The Pyrolyses of Trifluoromethylazide and Hexafluoroazomethane  
 Abstract    Trifluoromethyl azide decomposes in a low-pressure flow system at rather high temperatures by splitting off N 2 . The nature of the resulting products depends largely on the wall material of the pyrolysis tube: using molybdenum above 1120 K, FCN is observed exclusively. Neither F 2 C=NF nor F 3 C—N=N—CF 3 can be detected as intermediates by comparing their PE spectra with those continuously recorded while increasing the temperature. F 3 C—N = N — CF 3 fragments already at 870 K to give N 2 and F 3 C-CF 3 . The PE spectra of F 3 CN 3 and F 2 C=NF are assigned based on MNDO calculations. 
  Reference    Z. Naturforsch. 42b, 308—314 (1987); eingegangen am 12. September 1986 
  Published    1987 
  Keywords    Trifluoromethylazide, Zram-Hexafluoroazomethane, Perfluoromethanimine, Gas Phase Pyrolysis, PE Spectra, MO Calculations 
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 TEI-XML for    default:Reihe_B/42/ZNB-1987-42b-0308.pdf 
 Identifier    ZNB-1987-42b-0308 
 Volume    42