Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study

The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical propert...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2009-01, Vol.11 (41), p.9431-9439
Main Authors: RAMONDO, Fabio, TANZI, Luana, CAMPETELLA, Marco, GONTRANI, Lorenzo, MANCINI, Giordano, PIERETTI, Andrea, SADUN, Claudia
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Molecular Conformation
Molecular Dynamics Simulation
Pyrazoles - chemistry
Quantum Theory
Solutions
Solvents - chemistry
Water - chemistry
X-Ray Diffraction
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical properties of aqueous pyrazole solutions have been studied by molecular dynamics simulations. Finally, the structure of pyrazole-water solutions at different concentrations has been investigated by energy dispersive X-ray diffraction and experimental results have been compared to calculations. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol.
ISSN:1463-9076
1463-9084
DOI:10.1039/b909388e