Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45039
Title: Conformational study and reassessment of the vibrational assignments for Norspermidine
Authors: Silva, T.M. 
Fiuza, S.M. 
Marques, M.P.M. 
Batista de Carvalho, L.A.E. 
Amado, A.M. 
Issue Date: 1-Jan-2016
Issue Date: 1-Jan-2016
Abstract: The present study presents and discusses the conformational preferences of Norspermidine (NSpd). The effects of varying the dielectric constant on the conformational preferences are discussed, with a view to infer which conformation will correspond to the most stable in the pure condensed liquid phase. Within the same context, a set of NSpd-NH3 molecular adducts were simulated in order to determine the relevance of intermolecular hydrogen bonding on the overall stability and relative positioning of the respective vibrational frequencies. The calculations presently performed allowed a reassessment of the vibrational assignments for NSpd. A full assignment of the NSpd vibrational spectra is presented, with special emphasis being given to the vibrational modes that proved to be most affected by hydrogen bonding. The various inconsistencies of a prior study found in the literature were identified and rectified.
URI: http://hdl.handle.net/10316/45039
Other Identifiers: 10.1016/j.saa.2016.01.003
DOI: 10.1016/j.saa.2016.01.003
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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