Organic (mono)radicals where the singly occupied molecular orbital (SOMO) is energetically below highest (HOMO) level have recently attracted much interest. A clear understanding of electronic factors that lead to this energetic SOMO/HOMO inversion (SHI) would be desirable aid rational design SHI radicals with high stability and other desired properties. The govern in known are studied computat...

Tioxolone possess antipsoriatic and antibacterial properties. Therefore, it has been used in treating various skin and scalp disorders for many years. Spectroscopic analysis of tioxolone was presented by using density functional theory (DFT) calculations and experiments (FT-IR, FT-Raman and UVeVis). Molecular geometry and vibrational wavenumbers of tioxolone were investigated by using B3LYP met...

Incorporating the characteristics of the single-layer graphene nanoribbon and the polyaniline molecule, we theoretically design a two-dimensional molecular device and investigate its transport properties by applying nonequilibrium Green's functions in combination with density-functional theory. The calculated results reveal that the arrangements of frontier molecular orbitals and the energy gap...

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of Maleic anhydride is presented. The vibrational frequencies of the title compound were obtained theoretically by HF and DFT calculations employing the standard 6-311++G(d,p) basis sets for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the range of 1...

We report single crystal X-ray diffraction (hereafter, SCXRD) analyses of derivatives featuring the electron-donor N-ethylcarbazole or the (4-diphenylamino)phenyl moieties associated with a -CN group attached to a double bond. The compounds are (2Z)-3-(4-(diphenylamino)-phenyl)-2-(pyridin-3-yl)prop-2-enenitrile (I), (2Z)-3-(4-(diphenylamino)phenyl)-2-(pyridin-4-yl)-prop-2-enenitrile (II) and (2...

S = 2 Fe(IV) ═ O species are key intermediates in the catalysis of most nonheme iron enzymes. This article presents detailed spectroscopic and high-level computational studies on a structurally-defined S = 2 Fe(IV) ═ O species that define its frontier molecular orbitals, which allow its high reactivity. Importantly, there are both π- and σ-channels for reaction, and both are highly reactive bec...

We investigate the cause of spatial superexchange anisotropy in a family copper-based, quasi-two-dimensional materials with very similar geometries. The compounds this differ mainly their inter-layer separation but they have different magnetic interactions, even within basal plane. use density functional theory and Wannier functions to parameterize two complimentary tight-binding models show th...