Conformational study and reassessment of the vibrational assignments for Norspermidine
| Autor: | Sónia M. Fiuza, Ana M. Amado, Tania M. Silva, L. A. E. Batista de Carvalho, Maria Paula M. Marques |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Hydrogen bond
Norspermidine Intermolecular force Liquid phase Infrared spectroscopy Context (language use) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Analytical Chemistry chemistry.chemical_compound Nuclear magnetic resonance chemistry Chemical physics Molecular vibration 0210 nano-technology Instrumentation Spectroscopy Vibrational spectra |
| Zdroj: | Repositório Científico de Acesso Aberto de Portugal Repositório Científico de Acesso Aberto de Portugal (RCAAP) instacron:RCAAP |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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