Scholars@Duke publication: Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes.

Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes.

Journal articles - Journal Article

Koepnick, BD; Lipscomb, JS; Taylor, DK

Published in: J Phys Chem A

December 23, 2010

A series of dialkyl amino benzophenone dimers with various alkyl chain lengths is presented. Gaussian B3LYP/6-31G(d) calculations show that the band gap decreases within the dimer series as a function of the donor group efficiency. Theoretical calculations show that the interaction between phenyl-phenyl rings is more important than simple donor-acceptor effects. We report the experimental and electro-optical properties of one of these dimers, N,N-(dibutyl)-4-amino-benzophenone. The experimental and theoretical results enabled us to design a new dimer. Altogether, side chain substituents reported herein tune the theoretical band gap of paraphenylene based dimers by over 8.86 eV.

Duke Scholars

Author Darlene Kimber Taylor Obstetrics and Gynecology

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Published In

J Phys Chem A

DOI

10.1021/jp108619n

EISSN

1520-5215

Publication Date

December 23, 2010

Volume

114

Issue

Start / End Page

13228 / 13233

Location

United States

Related Subject Headings

5102 Atomic, molecular and optical physics
3407 Theoretical and computational chemistry
3406 Physical chemistry

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Koepnick, B. D., Lipscomb, J. S., & Taylor, D. K. (2010). Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes. J Phys Chem A, 114(50), 13228–13233. https://doi.org/10.1021/jp108619n

Koepnick, Brian D., Jeremy S. Lipscomb, and Darlene K. Taylor. “Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes.” J Phys Chem A 114, no. 50 (December 23, 2010): 13228–33. https://doi.org/10.1021/jp108619n.

Koepnick BD, Lipscomb JS, Taylor DK. Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes. J Phys Chem A. 2010 Dec 23;114(50):13228–33.

Koepnick, Brian D., et al. “Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes.” J Phys Chem A, vol. 114, no. 50, Dec. 2010, pp. 13228–33. Pubmed, doi:10.1021/jp108619n.

Koepnick BD, Lipscomb JS, Taylor DK. Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes. J Phys Chem A. 2010 Dec 23;114(50):13228–13233.