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Title: Transverse Acoustic Modes of Biogenic and α,ω-Polyamines: A Study by Inelastic Neutron Scattering and Raman Spectroscopies Coupled to DFT Calculations
Authors: Carvalho, Luís A. E. Batista de 
Marques, M. Paula M. 
Tomkinson, John 
Keywords: Algorithms; Biogenic Polyamines; Molecular Structure; Neutron Diffraction; Polyamines; Quantum Theory; Spectrum Analysis, Raman; Spermidine; Spermine
Issue Date: 30-Nov-2006
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 110:47 (2006) 12947-12954
Serial title, monograph or event: The Journal of Physical Chemistry A
Volume: 110
Issue: 47
Abstract: A complete analysis of the transverse acoustic modes (TAMs) for the homologous series of α,ω-diamines (H2N(CH2)nNH2) (n = 2−10, n = 12) as well as for the biogenic polyamines spermidine and spermine was undertaken, by Raman and inelastic neutron scattering (INS) spectroscopies combined with density functional theory (DFT) calculations. A complete assignment of the whole set of TAMs was carried out, for both the undeuterated and N-deuterated species. 1,2-Diaminoethane was found to display exceptional behavior, probably due to the formation of dimers in the solid state. An n-even/n-odd dependence of the low frequency INS pattern was observed for these polyamines. The very good accordance between their INS experimental TAMs and the ones previously reported for the corresponding n-alkanes suggest a close conformational similarity between these systems.
ISSN: 1089-5639
DOI: 10.1021/jp064837d
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais

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