Planarity of para hexaphenyl

被引:101
作者
Guha, S [1 ]
Graupner, W
Resel, R
Chandrasekhar, M
Chandrasekhar, HR
Glaser, R
Leising, G
机构
[1] Univ Missouri, Dept Phys, Columbia, MO 65211 USA
[2] Marquette Univ, Dept Phys, Milwaukee, WI 53201 USA
[3] Graz Univ Technol, Inst Festkorperphys, A-8010 Graz, Austria
[4] Virginia Polytech Inst & State Univ, Dept Phys, Blacksburg, VA 24061 USA
[5] Univ Missouri, Dept Chem, Columbia, MO 65211 USA
关键词
D O I
10.1103/PhysRevLett.82.3625
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We present experimental and theoretical findings on the geometry of polycrystalline para hexaphenyl via Raman scattering. The planarity of the molecule is affected by hydrostatic pressure and temperature. Our studies indicate that the potential energy curve which governs the torsional motion between neighboring phenyl rings is "W" shaped. We determine the activation energy to promote the molecule from a nonplanar to a planar state to be 0.04 eV, in good agreement with our quantum chemical calculations. From the relative intensities of the 1280 cm(-1) to the 1220 cm(-1) Raman modes we show that high pressure planarizes the molecules, modifying the "W"-shaped potential energy curve to a "U"-shaped one. [S0031-9007(99)09073-0].
引用
收藏
页码:3625 / 3628
页数:4
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