Conformational and lattice packing analyses of poly(acetylene)

Journal Article · Thu Oct 01 04:00:00 EDT 1981 · J. Appl. Phys.; (United States)

DOI:https://doi.org/10.1063/1.328525· OSTI ID:6089371

Orchard, B J; Tripathy, S K; Hopfinger, A J; Taylor, P L

The intra- and inter-chain structural analyses of proposed poly (acetylene) (PA) valence geometries were performed. The semi-empirical molecular methods CNDO/2, MINDO/3, and NDDO were used in the intramolecular conformational analysis. A molecular-mechanics based lattice packing formalism was used to compute the interchain energies. The structures proposed by Baughman and coworkers are predicted to be most stable in observed orthorhombic lattices. The all-trans chain packs with the lowest energy and the trans-cisoid structure is more stable than the cis-transoid. However, a monoclinic set of lattices, not yet observed, are predicted to be about 50% lower in energy than the corresponding orthorhombic lattices for all three chain conformations.

• Research Organization: Department of Macromolecular Science
• DOE Contract Number: FG02-80CS83108
• OSTI ID: 6089371
• Journal Information: J. Appl. Phys.; (United States), Journal Name: J. Appl. Phys.; (United States) Vol. 52:10; ISSN JAPIA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360402* -- Polymers & Plastics-- Structure & Phase Studies-- (-1987)
ACETYLENE
ALKYNES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DATA
GEOMETRY
HYDROCARBONS
INFORMATION
MATHEMATICAL MODELS
MATHEMATICS
MONOCLINIC LATTICES
NUMERICAL DATA
ORGANIC COMPOUNDS
ORTHORHOMBIC LATTICES
POLYMERS
STABILITY
STRUCTURAL MODELS
THEORETICAL DATA
VALENCE