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|Title:||Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride||Authors:||Calvete, M.J.F.
Density functional theory
|Issue Date:||Jul-2006||Citation:||Calvete, M.J.F., Dini, D., Hanack, M., Sancho-García, J.C., Chen, W., Ji, W. (2006-07). Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride. Journal of Molecular Modeling 12 (5) : 543-550. ScholarBank@NUS Repository. https://doi.org/10.1007/s00894-005-0043-5||Abstract:||The axially substituted binuclear GaCl/GaCl phthalocyanine 1 with an unsymmetrical pattern of substitution has been prep ared and its nonlinear optical (NLO) properties determined. The resulting binuclear complex retains approximately the same transition energies of monomeric (RO)8PcGaCl as far as the linear optical spectrum is concerned, although 1 has a double concentration of central atoms per molecule and an enlarged conjugated ligand. The lack of significant spectral shifts in passing from mononuclear to binuclear complexes has been rationalized theoretically by means of density functional theory calculations. The purpose of the present study is to determine whether binuclearity affects the optical limiting behavior of 1 with respect to monomeric (RO)8PcGaCl in the NLO regime determined by nanosecond laser pulses. © Springer-Verlag 2005.||Source Title:||Journal of Molecular Modeling||URI:||http://scholarbank.nus.edu.sg/handle/10635/98203||ISSN:||16102940||DOI:||10.1007/s00894-005-0043-5|
|Appears in Collections:||Staff Publications|
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