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Density Functional Theory Investigation on the Second-Order Nonlinear Optical Properties of Chlorobenzyl-o-Carborane Derivatives

  1. Yan Liu,
  2. Guochun Yang*,
  3. Shiling Sun,
  4. Zhongmin Su*

Article first published online: 23 OCT 2012

DOI: 10.1002/cjoc.201200514

Issue

Chinese Journal of Chemistry

Chinese Journal of Chemistry

Volume 30, Issue 10, pages 2349–2355, October, 2012

Additional Information

How to Cite

Liu, Y., Yang, G., Sun, S. and Su, Z. (2012), Density Functional Theory Investigation on the Second-Order Nonlinear Optical Properties of Chlorobenzyl-o-Carborane Derivatives. Chin. J. Chem., 30: 2349–2355. doi: 10.1002/cjoc.201200514

Author Information

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, China

*Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, China, Tel.: 0086-0431-85099108; Fax: 0086-0431-85098768

Publication History

  1. Issue published online: 23 OCT 2012
  2. Article first published online: 23 OCT 2012
  3. Manuscript Accepted: 1 JUL 2012
  4. Manuscript Received: 25 MAY 2012

Funded by

  • the National Natural Science Foundation of China. Grant Number: 20903020
  • National Basic Research Program of China (973 Program). Grant Number: 2009CB623605
  • the Science and Technology Development Project Foundation of Jilin Province. Grant Number: 20090146
  • the Training Fund of NENU's Scientific Innovation Project. Grant Number: NENU-STC08005 and -STC08012
  • SRF for ROCS, SEM

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Keywords:

  • chlorobenzyl-o-carborane;
  • tetrathiafulvalene (TTF);
  • ferrocene;
  • nonlinear optical property;
  • density functional theory (DFT)

Abstract

The structures and second-order nonlinear optical (NLO) properties of a series of chlorobenzyl-o-carboranes derivatives (1–12) containing different push-pull groups have been studied by density functional theory (DFT) calculation. Our theoretical calculations show that the static first hyperpolarizability (βtot) values gradually increase with increasing the π-conjugation length and the strength of electron donor group. Especially, compound 12 exhibits the largest βtot (62.404×10−30 esu) by introducing tetrathiafulvalene (TTF), which is about 76 times larger than that of compound 1 containing aryl. This means that the appropriate structural modification can substantially increase the first hyperpolarizabilities of the studied compounds. For the sake of understanding the origin of these large NLO responses, the frontier molecular orbitals (FMOs), electron density difference maps (EDDMs), orbital energy and electronic transition energy of the studied compounds are analyzed. According to the two-state model, the lower transition energy plays an important role in increasing the first hyperpolarizability values. This study may evoke possible ways to design preferable NLO materials.

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