期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 959, 期 1-3, 页码 92-100出版社
ELSEVIER
DOI: 10.1016/j.theochem.2010.08.018
关键词
Porphyrin; SWNT; NLO properties; DFT-calculations
资金
- Conselho Nacional de Desenvolvimento Cientifico (CNPq) [479682/2008-9]
- Fundacao de Amparo a Pesquisa do Estado de Minas Gerais [FAPEMIG - CEX - APQ-00498-08]
The structure and stability of a series of porphyrin-nanotube complexes (ZnP-SWNT, H2P-SWNT, ZnP-pp-SWNT and H2P-pp-SWNT) were computed at the density functional theory (DFT) level. In addition, the first hyperpolarizability (beta) was calculated using a coupled-perturbed-HF approach. The results indicate that complex stability is mainly dictated by the presence of Zn(II), with push-pull substituents also improving the stability. By taking the average interaction energy throughout the series of isomers found on the PES, the following stability order was predicted: ZnP-pp-SWNT > ZnP-SWNT similar to H2P-pp-SWNT > H2P-SWNT. In addition, the push-pull groups, namely NH2 and NO2 in the present work, are essential to the first hyperpolarizability enhancement. For the free porphyrins ZnP-pp and H2P-pp, the beta values were (in 10(-30) esu(-1) cm(5)) 55 and 68, respectively. These values rose to 93 and 121 (increasing by around 40%) when the complexes with SWNT were formed. Thus, these results indicate that the hybrid nanocomposites represented by H2P-pp-SWNT and ZnP-pp-SWNT might be interesting systems to investigate as lead compounds for NLO properties. (C) 2010 Elsevier B.V. All rights reserved.
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