Secondary isotope effects on nuclear shielding provide an experimentally well-defined reference point of quantum-chemical methodology. We carry out a quantum-mechanical treatment of thermal rovibrational motion in the linear CSe2 molecule and combine it with relativistic modeling of (77)Se and (13)C nuclear magnetic shieldings. The effects of electron correlation are studied at nonrelativistic ...

The performance of different DFT ~UDFT-IGLO, UDFT-GIAO, SOS-DFPT-IGLO! and hybrid-DFT approaches, as well as of HF-GIAO and MP2-GIAO methods has been compared for the calculation of O chemical shielding in the series of tetrahedral d oxo complexes MO4~M5Fe,Ru,Os!, MO4 ~M5Mn,Tc,Re!, and MO4 ~M5Cr,Mo,W!. While HF-GIAO and MP2-GIAO fail for systems with low-lying excited states ~e.g., MnO4 , CrO4 ...

In present work, spherical core (polystyrene, PS)/shell (polypyrrole, PPy) has been synthesized via in situ chemical oxidative copolymerization of pyrrole (Py) on the surface of sulfonated PS microsphere followed by the formation of hollow polypyrrole (HPPy) shell by dissolving PS inner core in THF. Thereafter, we first time established that such fabricated novel art of morphology acts as a con...

Density-functional theory (DFT) calculations of the magnetic shielding for nuclear magnetic resonance (NMR) in solids provide an important contribution for understanding the experimentally observed chemical shifts. It is known that the calculated NMR shielding parameters for a particular nucleus in a series of compounds correlate well with the experimentally measured chemical shifts; however, t...

Hydrolysis of phosphatidylinositol 4,5-bisphosphate (PIP2) of the plasma membrane by phospholipase C (PLC) generates two critical second messengers, inositol-1,4,5-trisphosphate and diacylglycerol. For the enzymatic reaction, PIP2 binds to positively charged amino acids in the pleckstrin homology domain of PLC. Here we tested the hypothesis that positively charged divalent and multivalent catio...

Introduction: Unwanted exposure of ionizing radiation may result in carcinogenesis, cell mutations, and organ failure. High-atomic number elements such as lead, tungsten, bismuth have been traditionally used for radiation protection. Theoretical and practical studies have shown that a variety of shielding materials e.g. polymer composites (PCs) can be used for attenuation of th...

Functional conducting polymeric composites with micro and nano structures have received great attention due to technological applications in electrical, optical, magnetic materials devices. Electrically conductive textile surfaces are used for smart/functional such as electromagnetic shielding, anti static coatings, wearable electronic sensors, heat generating textiles etc. In this study, micro...