TY  - JOUR
AU  - Xie, Fan
AU  - Mendolicchio, Marco
AU  - Omarouayache, Wafaa
AU  - Murugachandran, S. Indira
AU  - Lei, Juncheng
AU  - Gou, Qian
AU  - Sanz, Maria Eugenia
AU  - Barone, Vincenzo
AU  - Schnell, Melanie
TI  - Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational Spectroscopy
JO  - Angewandte Chemie
VL  - 136
IS  - 40
SN  - 0932-2132
CY  - Weinheim
PB  - Wiley-VCH
M1  - PUBDB-2025-01988
SP  - e202408622
PY  - 2024
AB  - Ethanolamine hydrates containing from one to seven water molecules were identified via rotational spectroscopy with the aid of accurate quantum chemical methods considering anharmonic vibrational corrections. Ethanolamine undergoes significant conformational changes upon hydration to form energetically favorable hydrogen bond networks. The final structures strongly resemble the pure (H<sub>2</sub>O)<sub>3–9</sub> complexes reported before when replacing two water molecules by ethanolamine. The <sup>14</sup>N nuclear quadrupole coupling constants of all the ethanolamine hydrates have been determined and show a remarkable correlation with the strength of hydrogen bonds involving the amino group. After addition of the seventh water molecule, both hydrogen atoms of the amino group actively contribute to hydrogen bond formation, reinforcing the network and introducing approximately 21–27 
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1002/ange.202408622
UR  - https://bib-pubdb1.desy.de/record/631476
ER  -