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Molecular Structure of 1,3,5-Tris (Trimethylstannyl) Benzene: An Electron Diffraction Study (1998)

Schultz, György ; Hargittai, István ; Rot, Nicolette ; [et al.]

Springer

Structural chemistry 9 (1998), S. 209-214

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ISSN: 1572-9001

Keywords: Electron diffraction ; structure ; l,3,5-tris (trimethylstannyl) benzene

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The molecular structure of 1,3,5-tris (trimethylstannyl) benzene has been determined by gas-phase electron diffraction. The C — C bond length is in good agreement with that in benzene. In agreement with the somewhat electron-releasing character of the substituents, the endocyclic bond angles at the substituents are somewhat smaller than 120°. The mean value of Sn — C bond lengths is greater than that in tetraphenyltin and tetramethyltin. The SnMe3 groups appear freely rotating around the Caryl — Sn bonds. The following bond lengths (r g) and bond angles were determined: (Sn — C)mean 2.150 ± 0.007 Å, C — C 1.399 ± 0.005 Å, (C — H)mean 1.105 ± 0.006 Å, 〈 C — C(Sn) — C 117.7 ± 1.7º, 〈 Caryl — Sn — Cmethyl 106.7 ± 0.7º 〈 Sn — C — H 111.5 ± 0.9º.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1022423131226

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MNDO Calculations on [n]metacyclophanes (1987)

Jenneskens, Leonardus W. ; de Kanter, Franciscus J.J. ; de Wolf, Willem H. ; [et al.]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 8 (1987), S. 1154-1169

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: MNDO calculations on [n]metacyclophanes and a variety of related compounds are reported. An analysis of the strain, imposed by the oligomethylene bridge, and its distribution over the distorted benzene ring and the oligomethylene bridge is presented. The effect of strain and bending of the benzene ring on aromatic delocalization is investigated by a comparison of ΔHof of the bent benzene systems with that of a correspondingly bent, but localized 1,3,5-cyclohexatriene. The results indicate that, even in the case of the highly bent [4]metacyclophane (1a), localization is unfavorable by about 10 kcal/mol.

Additional Material: 2 Ill.