Study of molecular dynamics and the solid state phase transition mechanism for unsymmetrical thiopyrophosphate using x-ray diffraction, DFT calculations and NMR spectroscopy

Article Abstract:

Differential scanning calorimetry (DSC) and low-temperature x-ray diffraction studies showed that 2-thio-(5,5-dimethyl1-1,3,2-dixophospharinanyl)2'-oxo-dincopentyl-thiophosphate (compound 1) undergoes reversible phase transition at 203 K related to the change of symmetry of the crystallographic unit. Very sharp phase transition temperature makes compound 1 an excellent candidate as a low-temperature NMR thermometer in the solid phase.

Molecular dynamics, X-rays, X-ray diffraction, Pyrophosphates

---

[super 15]N and [super 13]C high-resolution solid-state NMR study of the polymorphism of the L-enantiomer of N-benzoylphenylalanine

Article Abstract:

[Super 13]C and [super 15]N high-resolution solid-state NMR is used for studying the polymorphi c domain of N-benzoyl-L-phenylalanine (N-Bz-Phe). These experiments are also used for establishing the number of polymorphs, searching for conformational changes and hydrogen bonding pattern.

Hydrogen bonding, Hydrogen bonds, Properties

---

Probing structure in the polymorphic domain of the L-enantiomer of N-benzoyl-phenylalanine by means of 2D solid-state NMR spectroscopy and DFT calculations

Article Abstract:

The study of polymorphism using a range of solid-state NMR techniques demonstrates the existence of at least six polymorphs in a sample of N-benzoyl-L-phenylalanine. DFT calculations and 2D solid-state NMR are recognized as a useful tool for studying polymorphism.

Usage, Molecular structure, Chemical properties

Similar abstracts:

• Abstracts: Femtosecond dynamics of flavin cofactor in DNA photolyase: Radical reduction, local solvation, and charge recombination
• Abstracts: Crystalline organic molecular thin film with electrical switching property: Scanning probe microscopy and optical spectroscopy study
• Abstracts: Mesostructures of cobalt nanocrystals. 2. Mechanism. Silver Nanodisks: Optical properties study using the discrete dipole approximation method
• Abstracts: Variability of conductance in molecular junctions. Analysis of the causes of variance in resistance measurements on metal-molecule-metal junctions formed by conduction-probe atomic force microscopy
• Abstracts: Steered molecular dynamics studies of the potential of mean force of a [Na.sup.+] or [K.sup.+] ion in a cyclic peptide nanotube

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.