Go toArchive
Browse byFacets
Bookbag ( 0 )
'MNDO Calculations' in keywords
Results  3 Items
Sorted by   
Publication Year
1998 (1)
1987 (1)
1981 (1)
1Author    Rolf Gleiter, Richard BartetzkoRequires cookie*
 Title    The Structures of S4N e , S3N202 and S4N3 e  
 Abstract    Part of the potential surface of S4N e has been investigated using the MNDO method. It is found that the cis-trans isomer lb is more stable by 20-30 kJ/mol than the trans-trans isomer (1 c) and the cis-cis isomer (1 a). The stability of 1 b is traced back to stabilization of the HOMO and to a Coulomb attraction. For S3N2O2 (2) the MNDO calculations favour those isomers (2a and 2b) with two sickle-like arrangements for the same reasons. For S4N3 e (3) only one isomer (3a) is favoured due to the stabilization of the HOMO. The similarity in the transannular interaction present in 1-3 and that in trithiapentalenes and related compounds is pointed out. The PE spectrum of 2 has been reinvestigated. The first five bands can be interpreted by comparison between the measured ionization potentials and the calculated (MNDO) orbital energies. 
  Reference    Z. Naturforsch. 36b, 492—497 (1981); received December 22 1980 
  Published    1981 
  Keywords    Structural Isomers, MNDO Calculations, Transannular Interactions 
  Similar Items    Find
 TEI-XML for    default:Reihe_B/36/ZNB-1981-36b-0492.pdf 
 Identifier    ZNB-1981-36b-0492 
 Volume    36 
2Author    Hans Bock, Ralph DammelRequires cookie*
 Title    Photoelektronen-Spektren und Moleküleigenschaften, 110 [1,2] Tricyanmethan-Derivate X—C(CN) 3 Photoelectron Spectra and Molecular Properties, 110 [1, 2] Tricyanomethane Derivatives X-C(CN) 3  
 Abstract    The photoelectron spectra of tricyanomethane derivatives X—C(CN) 3 with substituents X = H, CH 3 , Br and C 6 H 5 have been recorded and are assigned based on MNDO calculations as well as on radical cation state comparison with the iso(valence)electronic P(CN) 3 , within the series of cyanomethanes H 4 _"C(CN)", and with each other. For HC(CN) 3 , no traces of the isomeric dicyano, ketimine HN = C=C(CN) 2 are detected in the gas phase. Tricyanomethylbenzene, H 5 C 6 —C(CN) 3 , exhibiting the highest first ionization energy of any known singly acceptor substi-tuted phenyl derivative, demonstrates the tremendous electron withdrawing effect of the -C(CN) 3 group. Ausgangspunkt 
  Reference    Z. Naturforsch. 42b, 315—322 (1987); eingegangen am 12. September 1986 
  Published    1987 
  Keywords    Tricyanomethane Derivatives, PE Spectra, MNDO Calculations 
  Similar Items    Find
 TEI-XML for    default:Reihe_B/42/ZNB-1987-42b-0315.pdf 
 Identifier    ZNB-1987-42b-0315 
 Volume    42 
3Author    EvgeniiA. RomanenkoRequires cookie*
 Title    Phase Transformation and Structure of N-chlorocarbonylisocyanide Dichloride  
 Abstract    The 35 C1 nuclear quadrupole resonances in N-chlorocarbonylisocyanide dichloride show that it exists in two polymorphic forms. The metastable a phase has six 3 ~ Cl NQR lines and the stable ß phase has three. The latter is obtained irreversibly by annealing the a phase at 179 K. The temperature depen-dences of the 35 C1 NQR frequencies, spin-lattice and spin-spin relaxation times are obtained in both phases. The results of the 35 C1 NQR studies are discussed together with calculated MNDO level data and other physical properties (IR frequencies, dipole moments) of this compound. 
  Reference    Z. Naturforsch. 53a, 546—548 (1998); received May 4 1998 
  Published    1998 
  Keywords    N-Chlorocarbonylisocyanide Dichloride, Structure, Phase Transformation, 35 C1 NQR Parameters, MNDO calculation 
  Similar Items    Find
 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0546.pdf 
 Identifier    ZNA-1998-53a-0546 
 Volume    53