Cluster-model DFT simulations of the infrared spectra of triazine-based molecular crystals
Author:
Affiliation:
1. State Key Laboratory of Metastable Materials Science and Technology
2. Yanshan University
3. Qinhuangdao 066004
4. China
5. Hebei Key Laboratory of Microstructural Material Physics
6. School of Science
Abstract
A cluster-model approach is developed to simulate the IR spectra of triazine-based molecular crystals, and the distinct hydrogen-bonding environments of the crystallographically independent molecules can be clearly revealed.
Funder
National Natural Science Foundation of China
Natural Science Foundation of Hebei Province
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP01550C
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