| 1 | Author
| Rolf Gleiter, Richard Bartetzko | Requires 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 | | |
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| default:Reihe_B/36/ZNB-1981-36b-0492.pdf | | | Identifier
| ZNB-1981-36b-0492 | | | Volume
| 36 | |
2 | Author
| Hans Bock, Ralph Dammel | Requires 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 | | |
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| default:Reihe_B/42/ZNB-1987-42b-0315.pdf | | | Identifier
| ZNB-1987-42b-0315 | | | Volume
| 42 | |
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