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|Type:||Artigo de periódico|
|Title:||Infrared Intensity Parameters Of The Diacetylene And Acidity Of Acetylenic Hydrogens|
|Abstract:||Preferred signs of the dipole moment derivatives of the diacetylene have been determined by using G-sum rule graph and molecular orbital calculations. Atomic polar tensors and effective charges of the diacetylene are reported. The hydrogen effective charge calculated from the atomic polar tensor (ξH = 0.369e) is in excellent agreement with that obtained from aG-sum rule graph (ξH = 0.371e). MNDO calculations on the H(CC)nH(n = 1, 2, 3, 4 and 5) series indicate that the hydrogen effective charge increases with increasing number of CC units. This is due to the magnitude of the ∂pz/∂zH polar tensor element, as a consequence of the increasing charge flux along the series. Finally, this element seems to be a good indicator of the intrinsic acidity of acetylenic protons. © 1987.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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