A
STRUCTURAL STUDY OF POLYTHIOPHENE COUPLING THROUGH α
AND β CARBONS: AN AB INITIO EVALUATION
Rolando V. Bantaculo*a, Arnold C. Algunob, Reynaldo M. Vequizoa, Allen S. Dahilia,
Hitoshi Miyatac, Edgar W. Ignaciod and Angelina M. Bacalaa
aDepartment of Physics, MSU-IIT, 9200 Iligan City, Philippines
bCollege of Arts and Sciences, NORMISIST, Ampayon, 8600 Butuan City, Philippines
cDepartment of Physics, Niigata University, Ikarashi, Japan
dDepartment of Chemistry, MSU-IIT, 9200 Iligan City, Philippines
ABSTRACT -- Detailed ab
initio quantum mechanical calculations of a number
of polythiophene oligomers are carried out to ascertain
relative stability of structures bonding through α
and β carbons. Energetics of dimers, trimers, tetramers,
and pentamers with all possible linkages types are obtained
from fully optimized geometries. This will determine
the relative energy of α
and β carbons linkages of the
oligomers. Final energy of the oligomers is calculated
using different ab-initio basis sets (3-21G and STO-3G)
of the polythiophene geometry. Geometrical structures
and energetics of thiophene oligomers are presented.
KEYWORDS -- Polythiophene, α
and β coupling, ab initio, basis set
|
|
|
