Wang Chuanming, Bei Fengli, Yang Xujie, Wang Xin. Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 33-38. doi: 10.1088/1674-0068/18/1/33-38
Citation: Wang Chuanming, Bei Fengli, Yang Xujie, Wang Xin. Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 33-38. doi: 10.1088/1674-0068/18/1/33-38

Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method

doi: 10.1088/1674-0068/18/1/33-38
Funds:  Project supported by the Natural Science Foundation of Jiangsu Province(BK2003097)
  • Received Date: 2003-11-19
  • The structures of 1,3-substituted squaraine derivatives Sq1 ~ Sq12 were fully optimized by ab initio HF method with 6-31G* basis set level,and the electronic structures of Sq1 ~ Sq12 were also calculated. Based on the optimized structures,the electronic spectra were obtained by the CIS / 6-31G* method,which suggested that the max absorption wavelength mainly resulted from the electronic transition from HOMO to LUMO. The second nonlinear optical coefficients(β0)were calculated using ab initio CPHF method at 6-31G* basis set level and FF / AM1,FF / PM3,FF / MNDO,FF / MINDO3 methods. A systematic comparison between the results was carried out. It indicated that the second nonlinear optical coefficients were affected dramatically by the properties of five-membered hetero-rings. β0 can be enhanced by introducing pyrrole,thiazole and oxazole. The position of five-membered rings containing two heteroatoms which were connected with four-membered squaraine rings also affected β0 .
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method

doi: 10.1088/1674-0068/18/1/33-38
Funds:  Project supported by the Natural Science Foundation of Jiangsu Province(BK2003097)

Abstract: The structures of 1,3-substituted squaraine derivatives Sq1 ~ Sq12 were fully optimized by ab initio HF method with 6-31G* basis set level,and the electronic structures of Sq1 ~ Sq12 were also calculated. Based on the optimized structures,the electronic spectra were obtained by the CIS / 6-31G* method,which suggested that the max absorption wavelength mainly resulted from the electronic transition from HOMO to LUMO. The second nonlinear optical coefficients(β0)were calculated using ab initio CPHF method at 6-31G* basis set level and FF / AM1,FF / PM3,FF / MNDO,FF / MINDO3 methods. A systematic comparison between the results was carried out. It indicated that the second nonlinear optical coefficients were affected dramatically by the properties of five-membered hetero-rings. β0 can be enhanced by introducing pyrrole,thiazole and oxazole. The position of five-membered rings containing two heteroatoms which were connected with four-membered squaraine rings also affected β0 .

Wang Chuanming, Bei Fengli, Yang Xujie, Wang Xin. Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 33-38. doi: 10.1088/1674-0068/18/1/33-38
Citation: Wang Chuanming, Bei Fengli, Yang Xujie, Wang Xin. Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method[J]. Chinese Journal of Chemical Physics , 2005, 18(1): 33-38. doi: 10.1088/1674-0068/18/1/33-38

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