期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1122, 期 -, 页码 299-308出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2016.05.103
关键词
Adamantane molecule; Sila-adamantane molecule; DFT calculations; Vibrational properties; Thermodynamic properties
资金
- Brazilian Research Agency CAPES
- Brazilian Research Agency CNPq
- Maranhao Research Foundation-FAPEMA [Universal-10/2009, Universal-00795/15]
- Mato Grosso Research Foundation-FAPEMAT through Grant PRONEX [CNPq/FAPEMAT-850109/2009]
Vibrational and thermodynamic properties of adamantane molecule have been investigated using the density functional theory formalism considering both the generalized gradient and local density approximations. One or ten carbon atoms have been substituted with Si to form C9Si1H16 or Si10H16 (sila-adamantane), respectively. The vibrational normal modes, the infrared (IR) and Raman spectrum were analyzed and assigned for all the molecules. The present results for adamantane are compared with experimental and theoretical data of other researchers. In addition, for sila-adamantane our results are compared just with other theoretical data. Thermodynamical properties whose dependence with the temperature are discussed and a nice agreement between theoretical and experimental available data. The present quantum chemistry calculations indicate that all the derived molecular systems studied here could be synthesized, but sila-adamantane besides being more favorable to synthesize, has the advantage that for a temperature above 630 K, its reaction should occur spontaneously. (C) 2016 Elsevier B.V. All rights reserved.
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