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Structures and stabilities of diacetylene-expanded polyhedranes by quantum mechanics and molecular mechanics

Jarowski, PD, Diederich, F and Houk, KN (2005) Structures and stabilities of diacetylene-expanded polyhedranes by quantum mechanics and molecular mechanics J Org Chem, 70, 5. pp. 1671-1678.

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Abstract

The structures, heats of formation, and strain energies of diacetylene (buta-1,3-diynediyl) expanded molecules have been computed with ab initio and molecular mechanics calculations. Expanded cubane, prismane, tetrahedrane, and expanded monocyclics and bicyclics were optimized at the HF/6-31G(d) and B3LYP/6-31G(d) levels. The heats of formation of these systems were obtained from isodesmic equations at the HF/6-31G(d) level. Heats of formation were also calculated from Benson group equivalents. The strain energies of these expanded molecules were estimated by several independent methods. An adapted MM3* molecular mechanics force field, specifically parametrized to treat conjugated acetylene units, was employed for one measure of strain energy and as an additional method for structural analysis. Expanded dodecahedrane and icosahedrane were calculated by this method. Expanded molecules were considered structurally in the context of their potential material applications.

Item Type: Article
Authors :
NameEmailORCID
Jarowski, PDp.d.jarowski@surrey.ac.ukUNSPECIFIED
Diederich, FUNSPECIFIEDUNSPECIFIED
Houk, KNUNSPECIFIEDUNSPECIFIED
Date : January 2005
Identification Number : https://doi.org/10.1021/jo0479819
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 11:50
Last Modified : 17 May 2017 11:50
URI: http://epubs.surrey.ac.uk/id/eprint/832922

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