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Computational Molecular Nanoscience: A Study of the Molecular Structure and Properties of a RAFT Polymerization Agent

Author Affiliations

  • 1NANOCOSMOS Virtual Lab - Centro de Investigación en Materiales Avanzados, S.C., M. de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109, MEXICO

Res.J.chem.sci., Volume 1, Issue (9), Pages 6-10, December,18 (2011)


In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of dibenzyl trithiocarbonate (DBTTC), as well to predict its infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and electrical polarizability and static first hyperpolarizability.


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