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https://hdl.handle.net/10316/10488
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. | URI: | https://hdl.handle.net/10316/10488 | 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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Transverse Acoustic Modes of Biogenic.pdf | 216.16 kB | Adobe PDF | View/Open |
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