Journal
JOURNAL OF MOLECULAR MODELING
Volume 26, Issue 11, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-020-04565-4
Keywords
BODIPY polymer; UV-Visible absorption; E-g; TDDFT; Cohesive energy; 31; 15; ee; 71; 35; Cc
Categories
Funding
- Research Council of Lorestan University
- Graduate Study Council of Lorestan University
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In this research, the BODIPY molecule was selected; and based on its structure, using a different number of BODIPY molecules connected to each other, novel oligomers with significant electrical and optical properties were designed. After structural optimization, the frequency analysis and cohesive energy calculations were done to ensure the oligomers' stability. The electronic properties of the designed oligomers were studied; and it was shown that by increasing the numbers of BODIPY molecules in designed structures, theirE(g)was narrowed. Finally, it was shown that by increasing the numbers of BODIPY molecules in oligomers, a great improvement in optical properties such as increasing the number of absorption lines and intensity of them was observed. Among the designed oligomers, two di- and tri-BODIPY molecules have substantial optical properties with intense absorption lines in visible and near-infrared regions.
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