TITLE

The potential surface for the three methyl rotations in the tertiary-butyl cation,

AUTHOR(S)
East, Allan L. L.
PUB. DATE
September 1997
SOURCE
Journal of Chemical Physics;9/8/1997, Vol. 107 Issue 10, p3914
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Examines the intricate symmetry of the potential energy surface for the three methyl rotation dimensions in the tertiary-butyl cation. Four-parameter model similar to a form commonly used in the studies of two-rotor systems; Values of a 14-parameter function; Total energy distribution analyses of ab initio harmonic force fields.
ACCESSION #
4246833

 

Related Articles

  • X–OH[sup +][sub 2] (X = C, O) Cations: Vibrational Spectra, Stability, and Electron Capture Reactions. Panin, A. I.; Tulub, A. V. // Optics & Spectroscopy;Nov2000, Vol. 89 Issue 5, p706 

    Calculations of the potential energy surfaces of X-OH[sup +, sub 2] cations (X = C, O) by the restricted and unrestricted Hartree-Fock methods (RHF, UHF) taking into account the correlation energy (MP-2) and by the CASSCF method are presented. All cations are found to be rather stable against...

  • The potential energy surface of the (N[sub 2]O center dot H[sub 2]O)[sup +] cluster cation. Stevens, Jonathan E.; Holthausen, Mac C.; Morokuma, Keiji // Journal of Chemical Physics;11/1/1999, Vol. 111 Issue 17, p7766 

    Examines the ground state potential energy surface of the cluster cation. Determining the structure of the products of the dissociation of the cluster ions; Energetics for all optimized structures; Preliminary studies of the excited states of the cluster cation.

  • Ab initio study of the dication carbon trimer C32+. Hogreve, H. // Journal of Chemical Physics;2/22/1995, Vol. 102 Issue 8, p3281 

    Motivated by the recent experimental observations of multiply positively charged fullerene ions Cnk+, n=56, 60, 70, k=1–7, the doubly charged trimer C32+ is investigated by multireference configuration interaction computations. Studying the lowest potential energy surfaces of various...

  • Understanding barriers to internal rotation in substituted toluenes and their cations. Lu, Kueih-Tzu; Weinhold, Frank; Weisshaar, James C. // Journal of Chemical Physics;5/1/1995, Vol. 102 Issue 17, p6787 

    In substituted toluenes, the potential energy barrier to internal methyl rotation and the preferred methyl conformation depend on the position of the fluorine, amino, or methyl substituents and also on the electronic state, either S0, S1, or ground state cation. We present a unified picture of...

  • Acetone n-radical cation conformational preference and torsional barrier. Pophristic, Vojislava; Goodman, Lionel; Gorb, Leonid; Leszczynski, Jerzy // Journal of Chemical Physics;4/22/2002, Vol. 116 Issue 16, p7049 

    The ab initio architecture and torsional barrier for acetone n-radical cation are obtained. The 923 cm-1 MP4/6-311+G(3df,2p) barrier is calculated to be 30% higher than for neutral acetone. This increase is largely attributed to correlation effects and less importantly to increased...

  • The lower C2v potential energy surfaces of the singlet states of H2O: A computational study. Schneider, F.; Di Giacomo, F.; Gianturco, F. A. // Journal of Chemical Physics;4/1/1996, Vol. 104 Issue 13, p5153 

    We present here computational results on 15 C2v potential energy surfaces (PES) of H2O in its singlet state, while further results on the doublet state of the cation of the same system will be reported in a following paper. The PES are shown as 2D contour maps. Reaction pathways for symmetric...

  • Electronic structure and potential energy surfaces of the ethylene radical cation at and in the vicinity of the 90°-twisted form. Takahashi, Ohgi; Kikuchi, Osamu // Journal of Chemical Physics;1/15/1994, Vol. 100 Issue 2, p1350 

    The potential energy surfaces of the ethylene radical cation near the 90°-twisted form were clarified by an appropriate configuration interaction calculation. A characteristic conical intersection between the ground doublet and the first excited doublet states at a D2d 90°-twisted geometry...

  • Photoisomerization of 2-styrylquinoline in neutral and protonated forms. Budyka, M. F.; Potashova, N. I.; Gavrishova, T. N.; Li, V. M. // High Energy Chemistry;Nov2008, Vol. 42 Issue 6, p446 

    The quantum yields of the trans-cis and cis-trans photoisomerization of 2-styrylquinoline (2SQ) and its several derivatives were measured in neutral, protonated, and quaternized forms. It was shown that electron-donor substituents in the styryl moiety increase the quantum yield of trans-cis...

  • Potential Energy Surface of Cooperative Proton Tunneling in the C2H+3 Cation. Irgibaeva, I.S. // Theoretical & Experimental Chemistry;Mar2003, Vol. 39 Issue 2, p75 

    The nine-dimensional potential energy surface for proton tunneling in the nonrigid C2H3+ cation was constructed from quantum-chemical data [MP4SDQ(T)/6-311+ + G(3df,3pd)J on the equilibrium geometry, energy, frequencies, and eigenvectors of the normal vibrations at the stationary points and...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics