Study of biogenic and α,ω-polyamines by combined inelastic neutron scattering and Raman spectroscopies and by ab initio molecular orbital calculations

被引:35
作者
Marques, MPM [1 ]
de Carvalho, LAEB
Tomkinson, J
机构
[1] Univ Coimbra, Fac Ciencias & Tecnol, Unidade I&D Quim Fis Mol, P-3049 Coimbra, Portugal
[2] Univ Coimbra, Fac Ciencias & Tecnol, Dep Bioquim, P-3049 Coimbra, Portugal
[3] Rutherford Appleton Lab, ISIS Facil, Chilton, England
关键词
D O I
10.1021/jp013553k
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A study of the biogenic polyamines spermidine and spermine, as well as of the diamines H2N(CH2),NH2 (n = 2-10 and n = 12), was carried out by both inelastic neutron scattering (INS) and Raman spectroscopies, for both their undeuterated and N-deuterated forms. Ab initio density functional theory (DFT) methods were also used, to obtain the calculated vibrational spectra of those molecules. A thorough vibrational analysis was performed, leading to the assignment of the solid-state spectra, both Raman and INS, of the polyamines studied, comprising all their longitudinal acoustic modes (LAM's).
引用
收藏
页码:2473 / 2482
页数:10
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