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.

Publication , 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

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
0307 Theoretical and Computational Chemistry
0306 Physical Chemistry (incl. Structural)
0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics

Citation

APA

Chicago

ICMJE

MLA

NLM

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.