HYDROGEN BOND NETWORKS IN THE SOLVATION OF THE

HYDROGEN BOND NETWORKS IN THE SOLVATION OF THE SIMPLEST SUGAR Cristóbal Pérez, Amanda L. Steber, Berhane Temelso, Zbigniew Kisiel, and Melanie Schnell

Previous rotational studies | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 2

Previous rotational studies | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 3

Motivation • How many water molecules are needed to observe interactions with the carbon backbone? • Does the addition of water change the structure of the Gly dimer? | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 4

Chirped Pulse Fourier Transform Microwave Spectrometer « COMPACT » 2 -18 GHz CP-FTMW Oscilloscope LNA AWG TWTA/ SSA Technical details Pulse duration FIDs acquisition Eff. Rep. rate Carrier gas Backing pressure 4 µs 40 µs 72 Hz neon 3 bar | From weeds to dust | Amanda Steber, August 23, 2018 T nozzle ≈ 60°CPage 5

…Gly-water in Hamburg 2 -12 GHz with H 2 O 4: 1 H 2 O 16: H 218 O mixture 4 Million acquisitions | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 6

Gly-water | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 7

Structural Determination Single Substitution: Kraitchman Method 13 C (A, B, C) = (IA, IB, IC) I = Σ mi∙ri 2 | Subtle interactions with PAHs| Amanda Steber, 20. 06. 2019 (Aˊ, Bˊ, Cˊ) = (IAˊ, IBˊ, ICˊ) |ra|, |rb|, |rc| Page 8

Microsolvation of Gly monomer How many water molecules are needed to observe interactions with the carbon backbone? n→p* Kraitchman vs MP 2/a. VDZ | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 9

Microsolvation of Gly dimer Does the addition of one water molecule change the structure of the Gly dimer? Kraitchman vs MP 2/a. VDZ | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 10

Microsolvation of Gly dimer | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 11

Microsolvation of Gly dimer …. do we observe even larger clusters? | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 12

Microsolvation of Gly dimer | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 13

Microsolvation of Gly dimer | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 14

(Gly)2 – Water Interactions | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 15

Conclusions • The observed HB networks resemble those of the pure water cluster, where specific topologies are preserved • In Gly-(H 2 O)5 we see water interactions with the Gly backbone • Observed (Gly)2 -(H 2 O)n n=1 -3 • Hydrogen bond network changes upon addition of one water | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 16

Acknowledgements | Hydrogen bond networks in solvation of the simplest sugar | Amanda Steber, 21. 06. 2019 Page 17