3-Aminopropanol: polymolecular structures that determine unique solvation motifs

TL;DR

This study uses quantum chemical simulations to explore the unique polymolecular structures of 3-aminopropanol, revealing solvation motifs that differ from similar amino alcohols and could influence solvation behavior.

Contribution

It provides the first detailed quantum chemical analysis of 3-aminopropanol's polymolecular structures and their role in unique solvation motifs, highlighting structures not possible in related compounds.

Findings

3-aminopropanol forms diverse ordered aggregates

Unique structures include rings, chains, ribbons, and helices

These structures influence solvation of various species

Abstract

Intermolecular bonding of 3-aminopropanol (3-AP) molecules is discussed in comparison to 2-aminopropanol (2-AP) and 2-aminoethamol (2-AE). The consideration is based on the results of nonempirical quantum chemical simulations of the molecular clusters carried out at the MP2/6-31+G(d,p) level. Particular attention is paid to the formation of variously ordered 3-AP aggregates, which can be doubled or bracelet rings, extended chains, ribbons, or double helices, impossible in the case of any close amino alcohol analogue, but favorable for the solvation of diverse either hydrophilic or hydrophobic species.