Structures and hydrogen bonding of 1,7-dioxaspiro[5.5]undecane and its hydrates

The conformations of 1,7DSU and its stepwise solvation by up to 5 water molecules were explored using supersonic-jet Fourier transform microwave spectroscopy with the supplement of theoretical calculations. Experimentally, the rotational spectra of the most stable structures of the monomer, monohydr...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-09, Vol.23 (35), p.19289-19296
Main Authors: Xu, Yugao, Wei, Zhi-You, Li, Wenqin, Zhang, Jiaqi, Lu, Tao, Jin, Yan, Zheng, Wei-Jun, Feng, Gang
Format: Article
Language:English
Subjects:
Chemical bonds
Clusters
Fourier transforms
Hydrates
Hydrogen bonding
Hydrogen bonds
Mathematical analysis
Monomers
Rotational spectra
Solvation
Spectrum analysis
Structural stability
Topology
Water chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The conformations of 1,7DSU and its stepwise solvation by up to 5 water molecules were explored using supersonic-jet Fourier transform microwave spectroscopy with the supplement of theoretical calculations. Experimentally, the rotational spectra of the most stable structures of the monomer, monohydrate and dihydrate were observed and assigned. The characteristics of the stability and intermolecular interaction topologies of the 1,7DSU monomer and its hydrated clusters were obtained by CREST conformational sampling followed by B3LYP-D3(BJ)/def2-TZVP geometrical optimizations and MP2/aug-cc-pVTZ single-point energy calculations. The first water molecule links to the 1,7DSU monomer through an O w H O hydrogen bond. The water molecules tend to aggregate with each other and form cyclic structures for the n = 2-5 clusters. The interactions between water and the 1,7DSU monomer as well as those between water and water were revealed. The analyses of non-covalent interactions and the natural bond orbital suggest that the O w H O 1,7DSU , O w H O w , and CH O w hydrogen bonds play a prominent role in structural stability. The conformational preference of 1,7-dioxaspiro[5.5]undecane and the cooperativity of water-water and water-solute interactions determining the hydration of 1,7-dioxaspiro[5.5]undecane are unveiled.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp02964a