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IR spectral fingerprints of carbonyl groups in graphite oxide: a theoretical study

Elizaveta Aleksandrovna Gushchina 1
Elizaveta Aleksandrovna Gushchina
, 
Yulia Vadimovna Novakovskaya 1
Yulia Vadimovna Novakovskaya
10.1016/j.mencom.2021.01.026
Published 2020-12-30
Communication , Volume 31, Issue 1, 84-87
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Gushchina E. A., Novakovskaya Y. V. IR spectral fingerprints of carbonyl groups in graphite oxide: a theoretical study // Mendeleev Communications. 2020. Vol. 31. No. 1. pp. 84-87.
GOST all authors (up to 50) Copy
Gushchina E. A., Novakovskaya Y. V. IR spectral fingerprints of carbonyl groups in graphite oxide: a theoretical study // Mendeleev Communications. 2020. Vol. 31. No. 1. pp. 84-87.
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TY - JOUR
DO - 10.1016/j.mencom.2021.01.026
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.01.026
TI - IR spectral fingerprints of carbonyl groups in graphite oxide: a theoretical study
T2 - Mendeleev Communications
AU - Gushchina, Elizaveta Aleksandrovna
AU - Novakovskaya, Yulia Vadimovna
PY - 2020
DA - 2020/12/30
PB - Mendeleev Communications
SP - 84-87
IS - 1
VL - 31
ER -
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@article{2020_Gushchina,
author = {Elizaveta Aleksandrovna Gushchina and Yulia Vadimovna Novakovskaya},
title = {IR spectral fingerprints of carbonyl groups in graphite oxide: a theoretical study},
journal = {Mendeleev Communications},
year = {2020},
volume = {31},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.01.026},
number = {1},
pages = {84--87},
doi = {10.1016/j.mencom.2021.01.026}
}
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Gushchina, Elizaveta Aleksandrovna, and Yulia Vadimovna Novakovskaya. “IR spectral fingerprints of carbonyl groups in graphite oxide: a theoretical study.” Mendeleev Communications, vol. 31, no. 1, Dec. 2020, pp. 84-87. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.01.026.

Keywords

carbonyl vibrations
carboxyl group
graphite oxide
ketone group
lactone group
quantum chemical calculations
typical frequency ranges

Abstract

Non-empirical quantum chemical calculations of various possible fragments in the oxidized carbon layer of graphite oxide were carried out at the DFT level with the hybrid B3LYP functional and the extended double-zeta Gaussian basis set. These fragments contain the carbonyl groups as ketone, carboxyl and lactone functions, either free or hydrogenbonded to hydrating water molecules or closely arranged hydroxyl groups. Using the vibrational energy distribution analysis, the typical spectral ranges of C=O vibrations were identified within the fingerprint region of 1550–1800cm−1 depending on the kind of the carbonyl group studied and its environment.

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