Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...

On the basis of the crystaland ligand-field theory, the high-order perturbation formulas of the g factors (gx, gy, gz) are established for Cu2+ ions in an orthorhombic tetrahedral field with D2 symmetry, including the central cationic and ligand anionic spin-orbital coupling interactions. By using these formulas, the anisotropic g factors of Cu2+ ion in (CuCl4)2− cluster are calculated. The res...

L2,3 spectra of Cu(II) complexes have been simulated by means of time dependent DFT. Besides the agreement between theory and experiment, the adopted approach provided further insights into the use of the Cu(II) L3-edge intensity and position to investigate the Cu-ligand symmetry-restricted covalency and the ligand-field strength.

We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f → d transitions in lanthanide doped phosphors. We...

Ligand field splittings were extracted from absorption spectra of metal hexacarbonyl and hexacyano complexes over 35 years ago by Gray and coworkers (J. Am. Chem. Soc., 85, 2922 (1963); ibid. 90, 4260, 5713 (1968)). Recent time-dependent density functional theory calculations by Baerends and coworkers (J. Am. Chem. Soc., 121, 10356 (1999)) on M(CO)6 with M1⁄4Cr, Mo, W raised questions about the...

The origins of the breakdown of Bleaney's theory of magnetic anisotropy are described, based on an analysis of eleven different complexes of the second half of the 4f elements that form isostructural series. An examination of the chemical shift and relaxation rate behaviour of resonances located at least four bonds away from the paramagnetic centre was undertaken, and correlated to theoretical ...

A theoretical, computational, and conceptual framework for the interpretation and prediction of the magnetic anisotropy of transition metal complexes with orbitally degenerate or orbitally nearly degenerate ground states is explored. The treatment is based on complete active space self-consistent field (CASSCF) wave functions in conjunction with N-electron valence perturbation theory (NEVPT2) a...