TY - JOUR
T1 - Solvent Effects on One- and Two-Photon Optical Properties of a Novel 2, 2':6', 2''-Terpyridine-Based Chromophore
AU - Ding , Hong-Juan
AU - Sun , Jie
AU - Zhang , Yu-Jin
AU - Wang , Chuan-Kui
JO - Journal of Atomic and Molecular Sciences
VL - 4
SP - 349
EP - 356
PY - 2013
DA - 2013/04
SN - 4
DO - http://doi.org/10.4208/jams.082012.091512a
UR - https://global-sci.org/intro/article_detail/jams/8265.html
KW - solvent effect, two-photon absorption, response theory, organic compound.
AB - <p style="text-align: justify;">At ab initio level, time-dependent hybrid density functional theory and response
theory have been applied to study the solvent effect on the geometrical and
elctronic structure as well as one- and two-photon absorption (TPA) properties of
2,2&#39;:6&#39;,2&quot;-terpyridine-based chromophore L. It is found that solvatochromic shift of
charge-transfer (CT) appears nonmonotonic behavior with regard to the polarity of
solvent. Besides, the one-photon absorption (OPA) strengths are enlarged slightly and
are more dependent on the optical dielectric constant. The TPA cross sections are enhanced
when considering solvent effect compared to that in gas phase and the TPA
cross sections show an increasing trend with the increase of solvent polarity. All the
theoretical results are in reasonable agreement with experimental data.</p>