Raman spectra of gases. VI. Barrier to planarity in germacyclopentane

Journal of Chemical Physics - Tập 58 Số 6 - Trang 2393-2396 - 1973
J. R. Durig1, Y. S. Li1, L. A. Carreira1
1Department of Chemistry, University of South Carolina, Columbia, South Carolina 29208

Tóm tắt

The anharmonic out-of-plane twisting mode of the heavy atom skeleton of germacyclopentane has been observed in the Raman spectrum of the vapor. These data along with the far infrared frequencies for the other out-of-plane ring bending mode have made it possible to calculate the two-dimensional potential surface for these two out-of-plane ring modes without any assumptions as to the magnitude of the barrier to planarity. From this two-dimensional treatment, it is shown that the interconversion between the two twisted configurations is not entirely along the twist axis but the path is actually slightly elliptical and passes through a slightly bent configuration at R2=0. However, it is shown that the twisting and puckering motions are fairly independent. From the two-dimensional treatment, one calculates the barrier to interconversion to be ∼ 1450 cm−1 compared to the less accurate value of 2043 cm−1 calculated using the one-dimensional approximation.

Từ khóa


Tài liệu tham khảo

1972, J. Chem. Phys., 56, 1444, 10.1063/1.1677387

1972, J. Chem. Phys., 56, 1434, 10.1063/1.1677385

1972, J. Chem. Phys., 56, 1440, 10.1063/1.1677386

1968, J. Chem. Phys., 49, 2118, 10.1063/1.1670373

1972, J. Chem. Phys., 56, 4450, 10.1063/1.1677889

1969, J. Chem. Phys., 51, 3225, 10.1063/1.1672499

1970, J. Chem. Phys., 52, 6108, 10.1063/1.1672913

Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 58 Số 6

2393-2396

Thông tin tác giả