Ab initio energy calculations for the intramolecular rotational potential of polyacetylene

Journal Article · Mon Aug 01 04:00:00 EDT 1983 · J. Chem. Phys.; (United States)

OSTI ID:6119097

Rao, B K; Darsey, J A; Kestner, N R

Using ab initio methods, calculations have been performed on the rotational states of polyacetylene. Using a 4--31G basis set a gauche state is found involving a 40/sup 0/ rotation from the cis state. It is 0.6 kcal/mol lower in energy than the cis state. The trans state is the lowest energy state with an energy 2.60 kcal/mol lower than the gauche. Trans--cisoid to trans isomerization is proposed to occur by a rotation about the single C--C bonds in the backbone with a rotational barrier of 2.61 kcal/mol. The lack of sensitivity which arises when using a STO-3G poor basis set is also demonstrated.

• Research Organization: Chemistry Department, Louisiana State University, Baton Rouge, Louisiana 70803
• OSTI ID: 6119097
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:3; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACETYLENE
ALKYNES
CHEMICAL REACTIONS
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
ISOMERIZATION
ISOMERS
ORGANIC COMPOUNDS
ORGANIC POLYMERS
POLYMERS
ROTATIONAL STATES