QSPR modeling of UV absorption intensities

QSPR Analysis with Curvilinear Regression Modeling and Topological Indices

Topological indices are the real number of a molecular structure obtained via molecular graph G. Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by QSAR/QSPR models. In this study, the QSPR (Quantitative St...

QSPR Modeling of Heat Capacity, Thermal Energy and Entropy of Aliphatic Aldehydes by using Topological Indices and MLR Method

A comparison of UV intensities calculated by spherical- atmosphere radiation transfer codes: Application to the aerosol corrections

Various spherical radiative transfer (SRT) computer codes that model ultraviolet (UV) sky intensities incident at the Earth’s surface are compared for clear-sky (Rayleigh scattering and ozone absorption) and hazy-sky (stratospheric volcanic aerosol, Rayleigh scattering, and ozone absorption) atmospheric conditions. Calculated sky intensities using Dave vector (pseudospherical), Dave scalar (pse...

Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute-solvent interactions.

Electronic transitions in the ultraviolet and visible spectral range can reveal a wealth of information about biomolecular geometry and interactions, such as those involved in protein folding. However, the modeling that provides the necessary link between spectral shapes and the structure is often difficult even for seemingly simple systems. To understand as to how conformational equilibria and...

Absorption of DCM Dye in Ethanol: Experimental and Time Dependent Density Functional Study

Experimental and theoretical absorption spectra of [2-[2-[4-(dimethylamino) phenyl]ethenyl]-6-methyl-4H- pyran-4-ylidene]-propanedinitrile (DCM) have been studied. UV-Visible (UV-Vis.) absorption spectrum of DCM has been reported after its synthesis. Two relatively intense peaks appeared at 473 and 362 nm respectively. A theoretical investigation on the electronic structure of DCM is presented ...