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Shishkov Igor F. Khristenko Lyudmila V. Vilkov Lev V. Samdal Svein Gundersen Snefrid 《Structural chemistry》2003,14(2):151-157
The molecular structure of ortho-fluoronitrobenzene (o-FNB) has been investigated by gas-phase electron diffraction and ab initio MO calculations. The geometrical parameters and force fields of o-FNB were calculated by ab initio and DFT methods. The obtained force fields were used to calculate vibrational amplitudes required as input parameters in an electron diffraction analysis. Within the experimental error limits, the geometrical parameters obtained from the gas-phase electron diffraction analysis are mostly in agreement with the results obtained from the ab initio calculations. The main results are: the molecular geometry of o-FNB is nonplanar with a dihedral angle about C–N of 38(3)°. The r
g
(C–F) bond is shortened to 1.307(13) Å in comparison with r
g
(C–F) = 1.356(4) Å in C6H5F. 相似文献
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