DFT-based QSAR study of alkanols and alkanthiols using the conductor-like polarizable continuum model (CPCM).

The usefulness of the CPCM method, calculated at the level of the DFT theory using 6-311++G** basis set for QSAR study of anesthetic activity of alkanol(thiol)s was examined. Three classes of molecular descriptors including AIM, chemical and quantum chemical were used to model the relationships between the anesthetics activity and structural characteristics. Multiple linear regressions were performed to model the relationships between molecular descriptors and biological activity of these molecules using stepwise method and as variable selection tool.

The theoretical investigation of one of the derivatives of 1, 2-dithienylcyclopentene as a molecular switch.

The structural and electronic properties of a three-state molecular switch-an active device in a nano-electronic circuit-were studied using the B3LYP/6-31G* method. Due to its chemical stability, high conductivity upon doping, and non-linear optical properties, polythiophene is among the most widely studied conjugated organic polymers, both experimentally and theoretically. The aim of the present work was to theoretically study a very complex case: a three-state switch synthesized and experimentally investigated by Nishida et al.