TY - JOUR
T1 - Theoretical investigation on the first hyperpolarizability of push-pull polyenes containing non-aromatic cyclic olefines
AU - Zhu, Peiwang
AU - Wang, Peng
AU - Ye, Cheng
N1 - Funding Information:
This work was supported by Natural Science Foundation of China under grants 59790050, 29704009, and the Advanced Material Committee of China under contract 863-715-002-0120.
PY - 1999/9/24
Y1 - 1999/9/24
N2 - Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products μβ0 of first hyperpolarizability (β0) and dipole moment (μ) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1×10-45 esu. The origin of such high μβ0 was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states.
AB - Novel push-pull polyenes containing non-aromatic cyclic olefines, such as cyclopentadiene, cyclopropene and cycloheptatriene, have been investigated for application of nonlinear optical (NLO) materials. Their dot products μβ0 of first hyperpolarizability (β0) and dipole moment (μ) are calculated by employing AM1/Finite Field and ZINDO/S approaches. Among them, the largest value is as high as 4.1×10-45 esu. The origin of such high μβ0 was analyzed based on the two-level model. Non-aromatic groups can transform to a stable aromatic anion/cation through gaining/losing an electron in their charge transfer states.
UR - http://www.scopus.com/inward/record.url?scp=0000927856&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(99)00796-4
DO - 10.1016/S0009-2614(99)00796-4
M3 - Article
AN - SCOPUS:0000927856
SN - 0009-2614
VL - 311
SP - 306
EP - 314
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -