TY - JOUR
T1 - Investigation on nonlinear optical properties of ladder-structure polydiacetylenes derivatives by using the elongation finite-field method
AU - Chen, Wei
AU - Yu, Guang tao
AU - Gu, Feng Long
AU - Aoki, Yuriko
N1 - Funding Information:
W. Chen thanks the Japan Society for the Promotion of Science for a JSPS fellowship. The computation was mainly carried out using the computer facilities at Research Institute for Information Technology in Kyushu University. This research was partially supported by the Asahi Glass Foundation.
PY - 2009/5/25
Y1 - 2009/5/25
N2 - The ab initio elongation finite-field method is applied to four ladder-structure polydiacetylenes derivatives to investigate the effects of arrangements of donors and acceptors on their nonlinear optical properties. All four systems have large (hyper)poarlizabilities. It is found that the same-direction electron transfer path perpendicular to the molecular axis of ladder-type polydiacetylenes can increase their first hyperpolarizabilities, while the electron transfer path parallel to the molecular axis can effectively increase their second hyperpolarizabilities. It should be mentioned that the random arrangement of donors and acceptors should be avoided in designing the nonlinear optical materials like polydiacetylenes.
AB - The ab initio elongation finite-field method is applied to four ladder-structure polydiacetylenes derivatives to investigate the effects of arrangements of donors and acceptors on their nonlinear optical properties. All four systems have large (hyper)poarlizabilities. It is found that the same-direction electron transfer path perpendicular to the molecular axis of ladder-type polydiacetylenes can increase their first hyperpolarizabilities, while the electron transfer path parallel to the molecular axis can effectively increase their second hyperpolarizabilities. It should be mentioned that the random arrangement of donors and acceptors should be avoided in designing the nonlinear optical materials like polydiacetylenes.
UR - http://www.scopus.com/inward/record.url?scp=65549099119&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=65549099119&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2009.04.049
DO - 10.1016/j.cplett.2009.04.049
M3 - Article
AN - SCOPUS:65549099119
VL - 474
SP - 175
EP - 179
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -