dc.creator | Ramos M.N. | |
dc.creator | Ferreira M.M.C. | |
dc.date | 1987 | |
dc.date | 2015-06-30T13:41:15Z | |
dc.date | 2015-11-26T14:37:17Z | |
dc.date | 2015-06-30T13:41:15Z | |
dc.date | 2015-11-26T14:37:17Z | |
dc.date.accessioned | 2018-03-28T21:41:38Z | |
dc.date.available | 2018-03-28T21:41:38Z | |
dc.identifier | | |
dc.identifier | Spectrochimica Acta Part A: Molecular Spectroscopy. , v. 43, n. 3, p. 345 - 348, 1987. | |
dc.identifier | 5848539 | |
dc.identifier | 10.1016/0584-8539(87)80115-0 | |
dc.identifier | http://www.scopus.com/inward/record.url?eid=2-s2.0-45949122681&partnerID=40&md5=96bf09a5f3e35df69fbb982c52f9cd33 | |
dc.identifier | http://www.repositorio.unicamp.br/handle/REPOSIP/98255 | |
dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/98255 | |
dc.identifier | 2-s2.0-45949122681 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1249096 | |
dc.description | 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. | |
dc.description | 43 | |
dc.description | 3 | |
dc.description | 345 | |
dc.description | 348 | |
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dc.description | Ramos, Neto, Bruns, (1980) J. phys. Chem., 84, p. 2808. , On the graphic representation of the G-sum rule, see for example | |
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dc.language | en | |
dc.publisher | | |
dc.relation | Spectrochimica Acta Part A: Molecular Spectroscopy | |
dc.rights | fechado | |
dc.source | Scopus | |
dc.title | Infrared Intensity Parameters Of The Diacetylene And Acidity Of Acetylenic Hydrogens | |
dc.type | Artículos de revistas | |