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Synthesis and structure of new systems containing pyramidalized double bonds (1995)

Balci, Metin ; Bourne, Susan A. ; Menzek, Abdullah ; [et al.]

Springer

Journal of chemical crystallography 25 (1995), S. 107-116

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ISSN: 1572-8854

Keywords: Pyramidalized C(sp2) atoms ; molecular mechanics ; MOPAC ; geometry optimization ; molecular modeling

Source: Springer Online Journal Archives 1860-2000

Topics: Geosciences , Physics

Notes: Abstract Syn- andanti-isomers of substituted tetracyclo[6.2.2.23.6.12.7]tetradeca-2(7)-ene have been synthesized. In thesyn-isomers steric interactions between cyclopropane hydrogen atoms lead to a pyramidalization of the C(sp2) atoms of the central double bond. The parameters from three crystal structures are compared with geometry optimized structures using PCWIN, MM3, and MOPAC. Plots of X-ray distances versus theoretically optimized distances give correlation coefficients between 0.91 and 0.97. Analysis of the discrepancies suggest modifications in some molecular mechanics parameters are needed to model the solid state structures.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01665985

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Reactions of Benzocycloheptenes with Dienophiles (1991)

Adam, Waldemar ; Balci, Metin ; Ceylan, Zeynep ; [et al.]

Weinheim : Wiley-Blackwell

Berichte der deutschen chemischen Gesellschaft 124 (1991), S. 383-386

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ISSN: 0009-2940

Keywords: Diels-Alder reaction ; Cycloaddition ; Benzocycloheptenes ; Tetracyanoethylenes ; Triazolinediones ; Chemistry ; Inorganic Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The Diels-Alder reactions of 5H-benzocycloheptene (1) with tetracyanoethylene (TCNE) afforded the [2+2] and [4+2] cycloadducts 7, 8, and 10 and the benzodicyanoheptafulvalene 9. The norcaradiene product 10 was synthesized independently by cycloaddition of TCNE to 7H-benzocycloheptene (3). The addition of 4-methyl-1,2,4-triazoline-3,5-dione (MTAD) to 3 gave bis-urazole 13, which was formed by ene reaction followed by [4+2] cycloaddition. The spirocycloheptatriene 15 gave with 4-phenyl-1,2,4-triazoline-3,5-dione (PTAD) the bisurazole 16.