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Crystallographic study and molecular orbital calculations of 1,2,5-thiadiazole 1,1-dioxide derivatives (1998)

Castellano, E. E. ; Piro, O. E. ; Caram, J. A. ; [et al.]

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 11 (1998), S. 91-100

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ISSN: 0894-3230

Keywords: 1,2,5-thiadiazole ; 1,1-dioxide derivatives ; single-crystal x-ray diffraction ; ab initio MO calculations ; structure ; conformation ; reactivity ; Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: Single-crystal x-ray diffraction studies are reported for 3,4-dimethyl (I), 3-methyl-4-phenyl (II) and 3,4-diphenyl (III) derivatives of 1,2,5-thiadiazole 1,1-dioxide. Ab initio MO calculations on the electronic structure, conformation and reactivity of I, II and III are also reported and compared with the x-ray results. The structural data are related to previous kinetic and electrochemical experimental results on these compounds. © 1998 John Wiley & Sons, Ltd.

Additional Material: 11 Ill.

Type of Medium: Electronic Resource

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