Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT

Labdane diterpenes exhibit important bioactivities such as cardiovascular effects in rats as well as effects in the treatment of autoimmune diseases and Alzheimer syndrome. Recently, the labdane diterpenes ent-13-epi-manoil oxide, ribenone and ribenol were isolated from Croton palanostigma. The computational method DFT/B3LYP/cc-pVDZ was used to optimize the structures of these diterpenes and to calculate infrared data. Chemical shifts (δ_H and δ_C) of the minimum energy structures (local minimum) were calculated and compared with the experimental data. Comparison of the NMR data by simple linear regression (SLR) showed satisfactory statistical results with a correlation coefficient (R²) and predictive ability (Q²) of over 98%. The predicted NMR data were used to confirm the δ_H values that have not been published.

Development of computational 3D MoM algorithm for nanoplasmonics

In this paper, we present an algorithm for full-wave electromagnetic analysis of nanoplasmonic structures. We use the three-dimensional Method of Moments to solve the electric field integral equation. The computational algorithm is developed in the language C. As examples of application of the code, the problems of scattering from a nanosphere and a rectangular nanorod are analyzed. The calculated characteristics are the near field distribution and the spectral response of these nanoparticles. The convergence of the method for different discretization sizes is also discussed.