In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

In high-field nuclear magnetic resonance (NMR) spectroscopy, the sensitivity of the xenon chemical shift to its environment1 has been exploited to study porosity and surface interactions in materials2, as well as to probe xenon interactions with molecules3 and proteins4 in solution. In recent years, polarization enhancement through optical pumping5 techniques has further advanced the utility of...

A powerful method of sequential resonance assignment of protein 1H-NMR spectra is presented and illustrated with respect to the DNA-binding protein ner from phage Mu. It is based on correlating proton-proton through-space and through-bond connectivities with the chemical shift of the directly bonded 15N atom. By this means, ambiguities arising from chemical shift degeneracy of amide proton reso...

The concept of two-dimensional (2D) Fourier transformation in NMR was first introduced by Jeener (1) in 1971. Since that time, several hundred different 2D pulse schemes have been proposed in the literature. The selection of experiments that will be described is based on the insight they provide into the basis and generality of 2D NMR, and also on the importance for solving the most common type...

The 13C nuclear spin-lattice relaxation time Tl was studied in liquid CSa from -106°C to +35X! at resonance frequencies of 14, 30, and 62 MHz. The relaxation is caused by anisotropic chemical shift and spin-rotation interaction. It is shown that for linear molecules the spin-rotation constant C and the anisotropy of the chemical shift Aa can be obtained from the relaxation rates without use of ...

The partition of the photon energy into the subsystems of molecules determines many photon-induced chemical and physical dynamics in laser-molecule interactions. The electron-nuclear energy sharing from multiphoton ionization of molecules has been used to uncover the correlated dynamics of the electron and fragments. However, most previous studies focus on symmetric molecules. Here we study the...

Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure...

The radioactive isotopes of lithium have been the subject of numerous investigations, particularly after the discovery of the exotic Halo nucleus Li in 1985 [1]. Matter radii, excited states and electromagnetic moments have been determined. But the charge distribution inside the nuclei and how it is affected by the increasing number of neutrons is still an open question. Charge radii from cross...