Journal
JOURNAL OF CLUSTER SCIENCE
Volume 21, Issue 2, Pages 69-80Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-010-0300-3
Keywords
Organosilicone; Phosphotungstate; Keggin; Charge transfer; Nonlinear optical property
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Funding
- National Natural Science Foundation of China [20971020]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT0714]
- Department of Science and Technology of Jilin Province [20082103]
- NENU [STC07017]
- Science Foundation for Young Teachers of Northeast Normal University [20090401]
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The second-order nonlinear optical (NLO) properties of Keggin-type organosilicone derivatives [PW11O39(RSi)(2)O](3-) are investigated by time-dependent density functional theory (TDDFT). Our results indicated that the length of conjugated chain R has a crucial effect on the charge transfer (CT). The direction of CT alters with the end-cap-substituted electron donating or accepting moieties (NH2 or NO2), until the chain length reach a certain length, as the CT originates from the heteropolyanion to organosilicone moiety along the chain, further chain lengthening leaves this behavior invariant. The derivatives with long chain substitution and end-cap-substituted electron acceptor (NO2) display excellent second-order NLO responses. The system 18 with the relevant long conjugated polyphenylethynyl chain and end-cap-substituted electron acceptor (NO2) has the largest beta (0) value, 4538.1 x 10(-30) esu. The present investigation provides important insight into the characteristic of CT and NLO properties of Keggin-type organosilicone derivatives.
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