1-Hexanol (cas 111-27-3) conformers in a nitrogen matrix: FTIR study and high-level ab initio calculations

Add time:08/20/2019    Source:sciencedirect.com

FTIR spectra of 1-Hexanol (cas 111-27-3) trapped in a nitrogen matrix were registered in the temperature range from 10 to 40 K. The experiment has shown that only non‑hydrogen-bonded alcohol molecules were present in the sample at 10 K. Conformational analysis using high-level ROCBS-QB3 ab-initio calculations has shown that only 111 of 122 1-hexanol conformers can exist. The most stable conformer was determined. Anharmonic quantum-chemistry calculations and further special scheme of principal component analysis resulted in at least 12 unneglectable conformers in the sample, 6 of which form about 85% of FTIR spectra in the region of the stretching OH vibrations. Sample heating leads to a significant redistribution between conformers. Relative weights of different conformers at all investigated temperatures did not match Boltzmann probability distribution. Moreover, 1-hexanol structure was formed not by all the most stable structures, but only by some of them.

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