Inversion of the C8 non-planar ring

Z. Slanina; S. L. Lee; J. P. François; J. Kurtz; L. Adamowicz

doi:10.1016/0009-2614(94)00499-4

Inversion of the C₈ non-planar ring

Z. Slanina, S. L. Lee, J. P. François, J. Kurtz, L. Adamowicz

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

Inversion of the recently reported non-planar cyclic minimum-energy structure of C₈ (D_2d symmetry) is studied by means of the second-order Møller-Plesset perturbation treatment with the 6-31G^* basis set. Two new planar cyclic saddle points have been found, possessing D_4h and C_2h symmetry and exhibiting two and one imaginary frequencies, respectively. The former and the latter saddle point are located 71 and 54 kJ/mol, respectively, above the D_2d minumum. Calculated harmonic vibrational frequencies for the activated complex C_2h are presented.

Original language	English (US)
Pages (from-to)	397-401
Number of pages	5
Journal	Chemical Physics Letters
Volume	223
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(94)00499-4
State	Published - Jul 1 1994

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(94)00499-4

Cite this

@article{97f404c7d16d4457a25a2a141a8354bb,

title = "Inversion of the C8 non-planar ring",

abstract = "Inversion of the recently reported non-planar cyclic minimum-energy structure of C8 (D2d symmetry) is studied by means of the second-order M{\o}ller-Plesset perturbation treatment with the 6-31G* basis set. Two new planar cyclic saddle points have been found, possessing D4h and C2h symmetry and exhibiting two and one imaginary frequencies, respectively. The former and the latter saddle point are located 71 and 54 kJ/mol, respectively, above the D2d minumum. Calculated harmonic vibrational frequencies for the activated complex C2h are presented.",

author = "Z. Slanina and Lee, {S. L.} and Fran{\c c}ois, {J. P.} and J. Kurtz and L. Adamowicz",

year = "1994",

month = jul,

day = "1",

doi = "10.1016/0009-2614(94)00499-4",

language = "English (US)",

volume = "223",

pages = "397--401",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "5-6",

}

TY - JOUR

T1 - Inversion of the C8 non-planar ring

AU - Slanina, Z.

AU - Lee, S. L.

AU - François, J. P.

AU - Kurtz, J.

AU - Adamowicz, L.

PY - 1994/7/1

Y1 - 1994/7/1

N2 - Inversion of the recently reported non-planar cyclic minimum-energy structure of C8 (D2d symmetry) is studied by means of the second-order Møller-Plesset perturbation treatment with the 6-31G* basis set. Two new planar cyclic saddle points have been found, possessing D4h and C2h symmetry and exhibiting two and one imaginary frequencies, respectively. The former and the latter saddle point are located 71 and 54 kJ/mol, respectively, above the D2d minumum. Calculated harmonic vibrational frequencies for the activated complex C2h are presented.

AB - Inversion of the recently reported non-planar cyclic minimum-energy structure of C8 (D2d symmetry) is studied by means of the second-order Møller-Plesset perturbation treatment with the 6-31G* basis set. Two new planar cyclic saddle points have been found, possessing D4h and C2h symmetry and exhibiting two and one imaginary frequencies, respectively. The former and the latter saddle point are located 71 and 54 kJ/mol, respectively, above the D2d minumum. Calculated harmonic vibrational frequencies for the activated complex C2h are presented.

UR - http://www.scopus.com/inward/record.url?scp=0242323071&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0242323071&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(94)00499-4

DO - 10.1016/0009-2614(94)00499-4

M3 - Article

AN - SCOPUS:0242323071

SN - 0009-2614

VL - 223

SP - 397

EP - 401

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Inversion of the C₈ non-planar ring

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this