Sharp Increase in the (Hyper)polarizabilities of quinoid-type isonaphtothiophene (INT) Oligomers: A quantum chemical insight

Lizhi Jiang, Yuriko Aoki

    Research output: Contribution to journalArticle

    Abstract

    The conductivity and nonlinear optical properties of isonaphtothiophene (INT)n are investigated by quantum chemical techniques. The conducting properties of (INT)n are examined by density of states (DOS) and local DOS analyses. As the chain length n increases, the geometrical conformations of (INT)n changed, and the energy gap suddenly decreases. The energy potentials and rotation effect are explored to determine the most preferred stable structures. The geometrical and intrinsic charge character are analyzed by UV/vis/NIR spectra and confirmed by frontier orbital analysis. Interestingly, the (hyper)polarizabilities of (INT)n oligomers increase sharply as the chain length increased. Additionally, the importance of the side β double bonds effect on the structural transformation is detected by a new quantum chemical technique resulting in a potential polymer conductor that can be controlled by modifying its side chains.

    Original languageEnglish
    Pages (from-to)12492-12502
    Number of pages11
    JournalJournal of Physical Chemistry A
    Volume116
    Issue number51
    DOIs
    Publication statusPublished - Dec 27 2012

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

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