ZfN: Search Results

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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	TEI-XML for	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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	TEI-XML for	default:Reihe_B/42/ZNB-1987-42b-0315.pdf
	Identifier	ZNB-1987-42b-0315
	Volume	42

3	Author	EvgeniiA. Romanenko	Requires 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
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	TEI-XML for	default:Reihe_A/53/ZNA-1998-53a-0546.pdf
	Identifier	ZNA-1998-53a-0546
	Volume	53