Chen, Yi published the artcileThe O1/H3-preferred 1:1 H-bonding and the electron-cloud migration induced by H-bonding or non-specific interactions: A systematic study on the interactions between dimethyl phthalate and 1-, 2- or 3-alkanol (C2-C6), Name: 3-Pentanol, the main research area is dimethyl phthalate aliphatic alc hydrogen bond IR spectra.
H-bonding and non-specific interactions between di-Me phthalate (DMP) and different human body substances were considered to be mainly responsible for various health dysfunctions. However, the manner of H-bonding and the adaptability of the structure of DMP that may underpin the H-bonding/non-specific interactions have been difficult to assess and remain elusive. In this study, we set out to gain an insight into the subjects above through a systematic investigation on the interactions between DMP and 1-, 2- or 3-alkanol (C2 – C6). We calculated the H-bond distances, the C=O and C-O bond lengths and other selected structural essentials at B3LYP 6-311G(d) level. We recorded the IR spectra Band I and Band II of C=O of DMP when dissolving DMP into 11 different alkanol/n-Hexane binary solvent systems. We created and fit the equations to delineate the dependence of the absorption intensity ratio of Band II to Band I (AII/AI) on the volume-ratio of the alkanol component (x). Based on the equations, we obtained the percent of the major alkanol associates (-p), the binding constant of the 1:1 and 1:2 DMP-alkanol complexes (K1 and K2) and the ratio of the molar absorptivity of H-bonded C=O to the molar absorptivity of non-bonded C=O (εhb/εns). The -p, K1, K2 and εhb/εns values confirmed the calculated results. It can be concluded that H-bonds mainly form the 1:1 complexes at O1 and H3, leading to species O5-H1···O1 = C1 for 3-alkanols and species O5-H1···O1 = C1 and Ph-H3···O5 for 2-alkanols. The differences of the affinity of H-bonding were mainly attributed to the steric hindrance and to a lesser extent to the hydrophobic interactions and the multi-H-bond cooperativity. The electron-cloud of the DMP mol. was supposed to migrate mainly in the E1 or E4 mode to adapt to the H-bonding or non-specific interactions, resp.
Journal of Molecular Liquids published new progress about C-O bond length. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Name: 3-Pentanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts