期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 23, 页码 11303-11309出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp00539b
关键词
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资金
- National Natural Science Foundation of China [21373015, 51121091, 51290272]
- Ministry of Science and Technology of China [2013CB932603, 2012CB933404, 2011CB933003]
- Overseas and Hong Kong, Macao Young Scholars Collaborative Research Fund [21129001]
Two-dimensional (2D) materials composed of sp and sp(2) carbon atoms (e. g., graphyne and graphdiyne) show many interesting properties. These materials can be constructed through alkyne homocoupling; however, the occurrence of various side reactions increases the difficulty of their synthesis and structural characterization. Here, we investigate the thermodynamic properties and vibrational spectra of several arylalkynes. Both homocoupling and side reactions are found to occur spontaneously at room temperature in terms of thermodynamics. The calculated Raman spectra of the homocoupling products show regular changes with increasing polymerization degree. By rationalizing the vibrational modes of various oligomers, the Raman spectrum of a 2D sp-sp(2) carbon sheet is predicted; it exhibits three sharp peaks at 2241, 1560, and 1444 cm(-1). Although the target and byproducts display similar vibrational modes, a combination of Raman and infrared spectroscopies can be used to differentiate them. The theoretical results are then used to analyze the structure of a synthesized sample and provide useful information.
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