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Fig. 3 Calculated IR spectra for the oxo complex and chain complex.

Published byJohannes Järvinen Modified over 5 years ago

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Presentation on theme: "Fig. 3 Calculated IR spectra for the oxo complex and chain complex."— Presentation transcript:

1 Fig. 3 Calculated IR spectra for the oxo complex and chain complex.
Calculated IR spectra for the oxo complex and chain complex. (A) The calculated IR spectrum of the oxo complex shows a single asymmetric COO stretch vibration band around 1580 cm−1, in line with the experimental spectrum shown in Fig. 1D. Calculations showed that the shoulder in the experimental spectrum could be caused by loosely associated water molecule residing between two carboxylate groups. The calculated spectrum of the chain complex shows two sets of asymmetric COO stretch bands. The nondegeneracy of the three high-frequency modes [identified as in-phase Zn2(RCOO)3 cluster modes] is due to the fact that the calculations were necessarily performed on a terminated nonpolymeric model complex rather than a full coordination polymer structure. (B) Schematic structure of the chain complex with numbers and arrows indicating the vibrations corresponding to the bands in the calculated IR spectrum. Joen. J. Hermans et al. Sci Adv 2019;5:eaaw3592 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

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