THROUGH-BOND INTERACTION IN THE RADICAL-CATION OF N,N-DIMETHYLPIPERAZINE - RESONANCE RAMAN-SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS

Authors
BROUWER AM LANGKILDE FW BAJDOR K WILBRANDT R
Citation
Am. Brouwer et al., THROUGH-BOND INTERACTION IN THE RADICAL-CATION OF N,N-DIMETHYLPIPERAZINE - RESONANCE RAMAN-SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS, Chemical physics letters, 225(4-6), 1994, pp. 386-390
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
225
Issue
4-6
Year of publication
1994
Pages
386 - 390
Database
ISI
SICI code
0009-2614(1994)225:4-6<386:TIITRO>2.0.ZU;2-C
Abstract
The radical cation of N,N-dimethylpiperazine is investigated by resona nce Raman spectroscopy and ab initio calculations. The calculations st rongly support the assignment of the vibrational spectrum to a chair c onformation. It is shown that a dramatic geometry relaxation following ionization allows a much more efficient interaction between the nitro gen 'lone pairs' than in the neutral ground state.