Infrared Intensity Parameters Of The Diacetylene And Acidity Of Acetylenic Hydrogens

dc.creatorRamos M.N.
dc.creatorFerreira M.M.C.
dc.date1987
dc.date2015-06-30T13:41:15Z
dc.date2015-11-26T14:37:17Z
dc.date2015-06-30T13:41:15Z
dc.date2015-11-26T14:37:17Z
dc.date.accessioned2018-03-28T21:41:38Z
dc.date.available2018-03-28T21:41:38Z
dc.identifier
dc.identifierSpectrochimica Acta Part A: Molecular Spectroscopy. , v. 43, n. 3, p. 345 - 348, 1987.
dc.identifier5848539
dc.identifier10.1016/0584-8539(87)80115-0
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-45949122681&partnerID=40&md5=96bf09a5f3e35df69fbb982c52f9cd33
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/98255
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/98255
dc.identifier2-s2.0-45949122681
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1249096
dc.descriptionPreferred 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.description43
dc.description3
dc.description345
dc.description348
dc.descriptionNeto, Bruns, G sum rule applications for the vibrational intensities of the hydrocarbons (1979) The Journal of Chemical Physics, 71, p. 5042
dc.descriptionGussoni, Castiglioni, Zerbi, Charge distribution from infrared intensities: Charges on hydrogen atoms and hydrogen bond (1984) The Journal of Chemical Physics, 80, p. 1377
dc.descriptionKim, King, (1979) J. Molec. Struct., 57, p. 201
dc.descriptionKoops, Visser, Smit, (1984) J. molec. Struct., 125, p. 179
dc.descriptionPopov, Yakovlev, Lubuzh, Kogan, (1968) Zh. Perikl. Spektrosk., 8, p. 463
dc.descriptionKing, Mast, Blanchette, Infrared Intensity Sum Rule and Effective Charges (1972) The Journal of Chemical Physics, 56, p. 4440
dc.descriptionRamos, Neto, Bruns, (1980) J. phys. Chem., 84, p. 2808. , On the graphic representation of the G-sum rule, see for example
dc.descriptionPerson, Newton, (1974) J. chem. Phys., 61, p. 1040
dc.descriptionDupuis, Rys, King, (1978) Quantum Chem. Program Exchange, , Program No. 403
dc.descriptionDewar, Thiel, (1977) J. Am. chem. Soc., 99, p. 4899
dc.descriptionDewar, Thiel, (1977) J. Am. chem. Soc., 99, p. 4907
dc.descriptionRamos, Neto, Bruns, Herrera, (1986) J. molec. Struct., 142, p. 209
dc.descriptionRamos, Neto, Bruns, Herrera, (1985) XVII European Congress on Molecular Spectroscopy, , Madrid (Spain)
dc.descriptionKing, Mast, (1976) J. phys. Chem., 80, p. 2521
dc.descriptionPerson, Zilles, Rogers, Maia, (1982) J. molec. Struct., 80, p. 297
dc.descriptionEaborn, Skinner, Walton, (1966) J. Chem. Soc., B, p. 989
dc.descriptionEaborn, Skinner, Walton, (1966) J. Chem. Soc., B, p. 922
dc.descriptionChrisment, Delpnech, Thermodynamic and kinetic acidities in dimethyl sulphoxide. Part 2. Acetylenic compounds (1977) Journal of the Chemical Society, Perkin Transactions 2, 2, p. 407
dc.descriptionPowell, Peterson, Csizmadia, (1983) J. molec. Struct., 92, p. 323
dc.languageen
dc.publisher
dc.relationSpectrochimica Acta Part A: Molecular Spectroscopy
dc.rightsfechado
dc.sourceScopus
dc.titleInfrared Intensity Parameters Of The Diacetylene And Acidity Of Acetylenic Hydrogens
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución