Influence of deuteration and fluorination on the supramolecular architecture of pyridine N-oxide crystals.
Chemphyschem
; 14(4): 847-56, 2013 Mar 18.
Article
em En
| MEDLINE
| ID: mdl-23047608
ABSTRACT
To understand how deuterium and fluorine substituents influence the supramolecular architecture of pyridine N-oxide crystals, the crystal structure of 3-fluoropyridine N-oxide (PNO-3F) was determined and the crystal packing motives of non-deuterated pyridine-N-oxide (PNO), partial-deuterated pyridine-N-oxide (PNO-D) and PNO-3F were analyzed based on ab initio quantum-chemical calculations of the intermolecular interaction energy, using the MP2/6-311G(d,p) method. The appearance of the weak-directing substituents deuterium and fluorine leads to significant changes in the crystal organization of the isotropic packing of PNO molecules.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Piridinas
/
Deutério
/
Flúor
Idioma:
En
Ano de publicação:
2013
Tipo de documento:
Article