THEORETICAL-ANALYSIS OF THE CRYSTAL PACKING OF NITRONYL NITROXIDE RADICALS - THE PACKING OF THE ALPHA-2-HYDRO NITRONYL NITROXIDE RADICAL

Authors
DEUMAL M CIRUJEDA J VECIANA J KINOSHITA M HOSOKOSHI Y NOVOA JJ
Citation
M. Deumal et al., THEORETICAL-ANALYSIS OF THE CRYSTAL PACKING OF NITRONYL NITROXIDE RADICALS - THE PACKING OF THE ALPHA-2-HYDRO NITRONYL NITROXIDE RADICAL, Chemical physics letters, 265(1-2), 1997, pp. 190-199
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
265
Issue
1-2
Year of publication
1997
Pages
190 - 199
Database
ISI
SICI code
0009-2614(1997)265:1-2<190:TOTCPO>2.0.ZU;2-X
Abstract
The crystal packing of the simplest member of the nitronyl nitroxide f amily of compounds, the 2-hydro nitronyl nitroxide radical in its cr p hase, is analyzed by means of a combination of distance analysis and a ccurate ab initio computations using correlated methods and extended b asis sets. The packing is found to be driven by two types of intermole cular interactions, the C(sp(2))-H ... O-N and C(sp(3))-H ... O-N inte ractions, both of them found to be stable by ab initio computations (b y - 3.71 and - 0.40 kcal/mol, respectively). The packing can be ration alized as planes kept together by C(sp(2))-H ... O-N interactions. The planes are then linked by C(sp(3))-H ... O-N interactions.