In this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (DFT). Furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. The DFTB3LY...

Over hundred new a priori global/local molecular descriptors that encoded steric, topological, electronic, hydrogen bonding, compositional and hydrophobic properties were generated for 16 b-lactams, and two partial least squares regression models were constructed and cross-validated. These a priori models (Q > 0.80, R > 0.95, SEV < 0.50) are comparable with the previously obtained computed mode...

Non-resonant and resonant photoelectron spectroscopy was used to measure electronic structure descriptors for 60 ionic liquids, allowing the development of design rules predict a further 516 liquids.

Quantitative structure activity relationship (QSAR) for the anticancer activity of Fe(III)-salen and salen-like complexes was studied. The methods of density function theory (B3LYP/LANL2DZ) were used to optimize the structures. A pool of descriptors was calculated: 1497 theoretical descriptors and quantum-chemical parameters, shielding NMR, and electronic descriptors. The study of structure and...

In order to accurately simulate C NMR spectra of hydroxy, polyhydroxy and methoxy substituted flavonoid a quantitative structure–property relationship (QSPR) model, relating atom-based calculated descriptors to C NMR chemical shifts (ppm, TMS = 0), is developed. A dataset consisting of 50 flavonoid derivatives was employed for the present analysis. A set of 417 topological, geometrical, and ele...

Nitrogen is one of the most prominent hetero atoms found in heterocycles. The corresponding electron lone pairs of these nitrogen atoms are mainly responsible for properties like the basicity and the pkb-values of the investigated heterocycle. Nevertheless, the overall electronic state of a molecule is also directly related to observable physico-chemical properties. This fact underlines a possi...