Vapor-phase Infrared And Raman Spectra And Theoretical Investigations Of π-type Intramolecular Hydrogen Bonding In 3-cyclopenten-1-ol And 3-cyclopenten-1-amine
Ocola, Esther Juliana
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https://hdl.handle.net/2142/111400
Description
Title
Vapor-phase Infrared And Raman Spectra And Theoretical Investigations Of π-type Intramolecular Hydrogen Bonding In 3-cyclopenten-1-ol And 3-cyclopenten-1-amine
Author(s)
Ocola, Esther Juliana
Contributor(s)
Laane, Jaan
Issue Date
2021-06-22
Keyword(s)
Comparing theory and experiment
Abstract
The vapor-phase and Raman spectra of 3-cyclopenten-1-ol (3CPOL) and 3-cyclopenten-1-amine (3CPAM) have been recorded and analyzed. The spectra demonstrate the existence of six conformers for each molecule, two pairs of which are mirror images of each other and with equivalent vibrational modes. The conformational minima are achieved for selected values of the ring-puckering coordinate and the internal rotation coordinate of either the -OH or -NH2 group. Theoretical CCSD/cc-pVTZ computations for both molecules were carried out and their two-dimensional potential energy surfaces (PEFs) were calculated. The PEFs confirm the existence of all conformers and provide the relative energies for these. The structures with the $\pi$-type intramolecular hydrogen bonding are at the lowest calculated energies and 301 to 411 \wn lower than the other conformations for 3CPOL, and 165 to 197 \wn lower for 3CPAM.
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