Theoretical study of nonlinear optical properties of oxocarbon derivatives
作者： GMA Junqueira , MS Faria , AM Da Silva Jr , HF Dos Santos , None
DOI: 10.1002/QUA.22088
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摘要: In this work, first hyperpolarizability (β) and electronic spectra were obtained at ab initio semiempirical levels of theory for mono- bi-squarate derivatives. The results from our calculations suggest the investigated compounds as potential molecules nonlinear optics (NLO). By means employed theoretical methodology, it was possible to identify structural aspects leading enhancement NLO properties studied oxocarbons. Furthermore, a correlation between Hammett parameters substituents (∑σp) ln (βtot) established. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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sci-hub.se 参考文章(52)
Milton D. Glick, Gene L. Downs, Lawrence F. Dahl, Structure of and Bonding in Copper Croconate and Zinc Croconate, C5O5Cu(H2O)3 and C5O5Zn(H2O)3 Inorganic Chemistry. ,vol. 3, pp. 1712- 1720 ,(1964) , 10.1021/IC50022A012
Nonlinear optics in signal processing Chapman and Hall. ,(1993) , 10.1007/978-94-011-1560-5
A. D. Buckingham, Permanent and Induced Molecular Moments and Long‐Range Intermolecular Forces Optical, Electric and Magnetic Properties of Molecules#R##N#A Review of the Work of A.D. Buckingham. pp. 107- 142 ,(2007) , 10.1002/9780470143582.CH2
Gustavo L.C. Moura, Alfredo M. Simas, Joseph Miller, MESOIONIC RINGS AS EFFICIENT ASYMMETRIC BRIDGES FOR THE DESIGN OF COMPOUNDS WITH LARGE OPTICAL NONLINEARITIES Chemical Physics Letters. ,vol. 257, pp. 639- 646 ,(1996) , 10.1016/0009-2614(96)00601-X
M. Spassova, T. Kolev, I. Kanev, D. Jacquemin, B. Champagne, Structure and nonlinear electrical properties of squaric acid derivatives: a theoretical study of the conformation and deprotonation effects Journal of Molecular Structure-theochem. ,vol. 528, pp. 151- 159 ,(2000) , 10.1016/S0166-1280(99)00473-X
Georgia M. A. Junqueira, William R. Rocha, Wagner B. De Almeida, He′lio F. Dos Santos, Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium Physical Chemistry Chemical Physics. ,vol. 3, pp. 3499- 3505 ,(2001) , 10.1039/B103975J
David R. Kanis, Mark A. Ratner, Tobin J. Marks, Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects Chemical Reviews. ,vol. 94, pp. 195- 242 ,(1994) , 10.1021/CR00025A007
Hamzeh M. Abdel-Halim, Electric field induced second harmonic generation: Second and third-order hyperpolarizabilities of 4-amino-4′-nitrodiphenyl sulfoxide Journal of Chemical Physics. ,vol. 119, pp. 484- 487 ,(2003) , 10.1063/1.1566736
Michael C. Zerner, Gilda H. Loew, Robert F. Kirchner, Ulrich T. Mueller-Westerhoff, An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene Journal of the American Chemical Society. ,vol. 102, pp. 589- 599 ,(1980) , 10.1021/JA00522A025
Georgia M. A. Junqueira, Willian R. Rocha, Wagner B. De Almeida, Hélio F. Dos Santos, Reply to the ‘Comment on “Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium”’, by M. C. C. Ribeiro and A. O. Cavalcante, Phys. Chem. Chem. Phys., 2002, 4, 2917 Physical Chemistry Chemical Physics. ,vol. 4, pp. 2919- 2920 ,(2002) , 10.1039/B110982K