In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug  drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness ...

Optical and magnetic properties of SiO2:C nanopowders obtained by chemical and thermal modification of fumed silica were studied by Fourier transform infrared spectroscopy, Raman, continuous wave (CW) electron paramagnetic resonance (EPR), echo-detected EPR and pulsed electron nuclear double resonance (ENDOR) spectroscopy. Two overlapping signals of Lorentzian lineshape were detected in CW EPR ...

In vivo chemical shift-compensated MR thermometry Pooja Gaur, Beat Werner, Pejman Ghanouni, Rachelle Bitton, Kim Butts Pauly, and William A Grissom Chemical and Physical Biology, Vanderbilt University, Nashville, TN, United States, Institute of Imaging Science, Vanderbilt University, Nashville, TN, United States, Center for MR-Research, University Children's Hospital, Zurich, Switzerland, Radio...

The light-sensitive Belousov-Zhabotinsky (BZ) reaction with a ruthenium-based catalyst is a convenient system to study the effect of external perturbations on dynamical behavior of chemical reactions. The Ru(bpy)3Cl2 complex was first suggested as a luminescent indicator for the BZ reaction by Demas and Diemente.1 Later the reaction was found to be sensitive to visible light by Gaspar et al.,2 ...

Nuclear magnetic shielding is a second-order molecular electronic property which provides a severe test of the accuracy of molecular quantum mechanical calculations. While electric dipole polarizability and hyperpolarizabilities provide tests of the wavefunction at the outer regions, nuclear shielding is very sensitive, especially to contributions from high angular momentum functions, in the re...

The principal values of the 13C chemical-shift tensors of natural abundance biphenylene were measured at room temperature with the FIREMAT experiment. Of 18 crystallographically distinct positions (three sets of six congruent carbons each), the three primary bands have been resolved into seven single peaks and four degenerate peaks (two double, one triple, and one quadruple). Hence, eleven diff...

NMR chemical shifts provide important local structural information for proteins. Consistent structure generation from NMR chemical shift data has recently become feasible for proteins with sizes of up to 130 residues, and such structures are of a quality comparable to those obtained with the standard NMR protocol. This study investigates the influence of the completeness of chemical shift assig...

In this research at the first Enalapril drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...