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Autor:
Uğur Bozkaya, l. ̇lker Özkan
Publikováno v:
The Journal of Physical Chemistry A. 116:3274-3281
In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-ethynyl-2-methylcyclopropane is carried out employing density functional theory (DFT), with the B3LYP functional, and high-level ab initio methods, such as