Methane Elimination From n-Pentane

作者：Tsyshevsky Roman V^*; Garifzianova Guzel G; Shamov Alexander G; Khrapkovskii Grigor M

来源：International Journal of Quantum Chemistry, 2009, 109(2): 196-201.

DOI：10.1002/qua.21786

• n-pentane
• B3LYP
• vibration frequencies

The quantum chemical calculations at the different levels of theory were performed with the target being to determine the vibration frequencies and to estimate the barriers to internal rotations of n-pentane molecules. In connection with the observed losses of CH, and CH, from the n-pentane in gas phase, the calculations at the B3LYP level of theory with the 6-31G(d) basis set were used to study the ground-state potential energy Surface of the n-pentane.

• 出版日期2009-2