A comparative study on the optical properties of indenofluorene and indenopyrazine

Areum Lee, Kyung Hyun Kim, Daejin Kim, Seung Hoon Choi, Youngil Park, Chang Hun Seok, Jong Wook Park, Kihang Choi, Eui Sang Yoo, Dong Hyun Jung

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

As a core structure for a new functional dye which can be used as materials for electronic devices such as field-effect transistors or light-emitting diodes, indenofluorene and indenopyrazine have been studied. CIS/6-31G* level was applied to optimize the geometry of the first excited state used to calculate the emission spectrum. Their UV absorption and PL emission spectra were calculated by using time-dependent density functional theory (TDDFT) method at B3LYP/6-31G* level. The influence of THF solvent was considered using polarized continuum model TDDFT (PCM-TDDFT) method as well. PCM-TDDFT results are red-shifted by about 10 nm in comparison to the corresponding predicted absorption and emission maximum in vacuum. In PCM-TDDFT results, the absorption maxima of indenopyrazine were red-shifted by about 25 nm compared to those of indenofluorene. This spectral shift, induced by the nitrogen atoms in the pyrazine ring of indenopyrazine, are explained by the analysis of electronic structures of indenofluorene and indenopyrazine and the atomic contributions of the pyrazine nitrogen atoms to the frontier molecular orbital of indenopyrazine.

Original languageEnglish
JournalComputational Materials Science
Volume49
Issue number4 SUPPL.
DOIs
Publication statusPublished - 2010

Fingerprint

Time-dependent Density Functional Theory
Optical Properties
Comparative Study
Pyrazines
Continuum Model
Optical properties
pyrazines
continuums
optical properties
nitrogen atoms
Density functional theory
Absorption
emission spectra
Nitrogen
density functional theory
Atoms
Commonwealth of Independent States
Molecular orbitals
Field effect transistors
Excited states

Keywords

  • Indenofluorene
  • Indenopyrazine
  • Optical properties
  • PCM-TDDFT
  • TDDFT

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

Cite this

Lee, A., Kim, K. H., Kim, D., Choi, S. H., Park, Y., Seok, C. H., ... Jung, D. H. (2010). A comparative study on the optical properties of indenofluorene and indenopyrazine. Computational Materials Science, 49(4 SUPPL.). https://doi.org/10.1016/j.commatsci.2009.11.018

A comparative study on the optical properties of indenofluorene and indenopyrazine. / Lee, Areum; Kim, Kyung Hyun; Kim, Daejin; Choi, Seung Hoon; Park, Youngil; Seok, Chang Hun; Park, Jong Wook; Choi, Kihang; Yoo, Eui Sang; Jung, Dong Hyun.

In: Computational Materials Science, Vol. 49, No. 4 SUPPL., 2010.

Research output: Contribution to journalArticle

Lee, A, Kim, KH, Kim, D, Choi, SH, Park, Y, Seok, CH, Park, JW, Choi, K, Yoo, ES & Jung, DH 2010, 'A comparative study on the optical properties of indenofluorene and indenopyrazine', Computational Materials Science, vol. 49, no. 4 SUPPL.. https://doi.org/10.1016/j.commatsci.2009.11.018
Lee, Areum ; Kim, Kyung Hyun ; Kim, Daejin ; Choi, Seung Hoon ; Park, Youngil ; Seok, Chang Hun ; Park, Jong Wook ; Choi, Kihang ; Yoo, Eui Sang ; Jung, Dong Hyun. / A comparative study on the optical properties of indenofluorene and indenopyrazine. In: Computational Materials Science. 2010 ; Vol. 49, No. 4 SUPPL.
@article{efc1f0338e804f5fbdf6947c9909b787,
title = "A comparative study on the optical properties of indenofluorene and indenopyrazine",
abstract = "As a core structure for a new functional dye which can be used as materials for electronic devices such as field-effect transistors or light-emitting diodes, indenofluorene and indenopyrazine have been studied. CIS/6-31G* level was applied to optimize the geometry of the first excited state used to calculate the emission spectrum. Their UV absorption and PL emission spectra were calculated by using time-dependent density functional theory (TDDFT) method at B3LYP/6-31G* level. The influence of THF solvent was considered using polarized continuum model TDDFT (PCM-TDDFT) method as well. PCM-TDDFT results are red-shifted by about 10 nm in comparison to the corresponding predicted absorption and emission maximum in vacuum. In PCM-TDDFT results, the absorption maxima of indenopyrazine were red-shifted by about 25 nm compared to those of indenofluorene. This spectral shift, induced by the nitrogen atoms in the pyrazine ring of indenopyrazine, are explained by the analysis of electronic structures of indenofluorene and indenopyrazine and the atomic contributions of the pyrazine nitrogen atoms to the frontier molecular orbital of indenopyrazine.",
keywords = "Indenofluorene, Indenopyrazine, Optical properties, PCM-TDDFT, TDDFT",
author = "Areum Lee and Kim, {Kyung Hyun} and Daejin Kim and Choi, {Seung Hoon} and Youngil Park and Seok, {Chang Hun} and Park, {Jong Wook} and Kihang Choi and Yoo, {Eui Sang} and Jung, {Dong Hyun}",
year = "2010",
doi = "10.1016/j.commatsci.2009.11.018",
language = "English",
volume = "49",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "4 SUPPL.",

}

TY - JOUR

T1 - A comparative study on the optical properties of indenofluorene and indenopyrazine

AU - Lee, Areum

AU - Kim, Kyung Hyun

AU - Kim, Daejin

AU - Choi, Seung Hoon

AU - Park, Youngil

AU - Seok, Chang Hun

AU - Park, Jong Wook

AU - Choi, Kihang

AU - Yoo, Eui Sang

AU - Jung, Dong Hyun

PY - 2010

Y1 - 2010

N2 - As a core structure for a new functional dye which can be used as materials for electronic devices such as field-effect transistors or light-emitting diodes, indenofluorene and indenopyrazine have been studied. CIS/6-31G* level was applied to optimize the geometry of the first excited state used to calculate the emission spectrum. Their UV absorption and PL emission spectra were calculated by using time-dependent density functional theory (TDDFT) method at B3LYP/6-31G* level. The influence of THF solvent was considered using polarized continuum model TDDFT (PCM-TDDFT) method as well. PCM-TDDFT results are red-shifted by about 10 nm in comparison to the corresponding predicted absorption and emission maximum in vacuum. In PCM-TDDFT results, the absorption maxima of indenopyrazine were red-shifted by about 25 nm compared to those of indenofluorene. This spectral shift, induced by the nitrogen atoms in the pyrazine ring of indenopyrazine, are explained by the analysis of electronic structures of indenofluorene and indenopyrazine and the atomic contributions of the pyrazine nitrogen atoms to the frontier molecular orbital of indenopyrazine.

AB - As a core structure for a new functional dye which can be used as materials for electronic devices such as field-effect transistors or light-emitting diodes, indenofluorene and indenopyrazine have been studied. CIS/6-31G* level was applied to optimize the geometry of the first excited state used to calculate the emission spectrum. Their UV absorption and PL emission spectra were calculated by using time-dependent density functional theory (TDDFT) method at B3LYP/6-31G* level. The influence of THF solvent was considered using polarized continuum model TDDFT (PCM-TDDFT) method as well. PCM-TDDFT results are red-shifted by about 10 nm in comparison to the corresponding predicted absorption and emission maximum in vacuum. In PCM-TDDFT results, the absorption maxima of indenopyrazine were red-shifted by about 25 nm compared to those of indenofluorene. This spectral shift, induced by the nitrogen atoms in the pyrazine ring of indenopyrazine, are explained by the analysis of electronic structures of indenofluorene and indenopyrazine and the atomic contributions of the pyrazine nitrogen atoms to the frontier molecular orbital of indenopyrazine.

KW - Indenofluorene

KW - Indenopyrazine

KW - Optical properties

KW - PCM-TDDFT

KW - TDDFT

UR - http://www.scopus.com/inward/record.url?scp=84962463432&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84962463432&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2009.11.018

DO - 10.1016/j.commatsci.2009.11.018

M3 - Article

AN - SCOPUS:84962463432

VL - 49

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - 4 SUPPL.

ER -