Abstract
The type of n-mers present in butylamine was evaluated. With density functional theory (DFT) techniques using the B3LYP functional combined with the 6-31G (d,p) basis set was found that the energetically more favorable structures are the open dimers and cyclic trimers. FT-Raman and FT-infrared spectra of pure Butylamine and n-Hexane, as well as of the binary system, were recorded to investigate the type and nature of the intermolecular complexes. The recorded FTIR and Raman spectra confirm the existence of these types of hydrogen-bonded complexes, making it possible to calculate the association constants and the heats of formation of both structures. These values are in the same order of magnitude than the results of thermodynamic determinations of other authors. In this way it was possible to correlate macroscopic and microscopic studies.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
