A nonplanar cyclic minimum-energy structure of singlet C9

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

doi:10.1080/00268979400101021

A nonplanar cyclic minimum-energy structure of singlet C₉

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

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

8 Scopus citations

Abstract

The second order Muller- Plesset (MP2) perturbation treatment with the 6-31G* basis set was applied to cyclic singlet structures of C₉. It has been found that the minimum is a C_s nonplanar structure located only about 26 kj mol’¹above the related linear structure. The finding was further confirmed at the MP2/DZP and MP2/6-311G* levels (although with the MP2 frozen-core option only). Two other low-energy saddle points of C_2v symmetry are reported and some results for the regular ring. The C_s minimum should easily undergo an inversion. The analytically computed MP2/6-31G* frequencies of the C_s structure are probably influenced by an artefact of the method. Relation to the available observed data is discussed.

Original language	English (US)
Pages (from-to)	1489-1496
Number of pages	8
Journal	Molecular Physics
Volume	81
Issue number	6
DOIs	https://doi.org/10.1080/00268979400101021
State	Published - 1994

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "A nonplanar cyclic minimum-energy structure of singlet C9",

abstract = "The second order Muller- Plesset (MP2) perturbation treatment with the 6-31G* basis set was applied to cyclic singlet structures of C9. It has been found that the minimum is a Cs nonplanar structure located only about 26 kj mol{\textquoteright}1above the related linear structure. The finding was further confirmed at the MP2/DZP and MP2/6-311G* levels (although with the MP2 frozen-core option only). Two other low-energy saddle points of C2v symmetry are reported and some results for the regular ring. The Cs minimum should easily undergo an inversion. The analytically computed MP2/6-31G* frequencies of the Cs structure are probably influenced by an artefact of the method. Relation to the available observed data is discussed.",

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

note = "Funding Information: This work was partially supported by the National Fund for Scientific Research of Belgium (NFWO-FNRS). This paper forms a part of research results of a program in Inter-University Attraction Poles, initiated by the Belgian state (Prime Minister's office) science policy programming. Acknowledgement is also made to the National Science Council, Taiwan, Republic of China, for support in latter stages of the research. The authors thank the National Center for High-Performance Computing in Hsinchu for computer time on the Convex C3840, and the Pittsburgh Supercomputing Center for computer time on the Cray Y-MP/832 and C90, where part of the computations was done. Last but not least, valuable comments from a referee are highly appreciated, too.",

year = "1994",

doi = "10.1080/00268979400101021",

language = "English (US)",

volume = "81",

pages = "1489--1496",

journal = "Molecular Physics",

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T1 - A nonplanar cyclic minimum-energy structure of singlet C9

AU - Slanina, Z.

AU - Lee, S. L.

AU - François, J. P.

AU - Kurtz, J.

AU - Adamowicz, L.

AU - Smigel, M.

AU - Slanina, Z.

N1 - Funding Information: This work was partially supported by the National Fund for Scientific Research of Belgium (NFWO-FNRS). This paper forms a part of research results of a program in Inter-University Attraction Poles, initiated by the Belgian state (Prime Minister's office) science policy programming. Acknowledgement is also made to the National Science Council, Taiwan, Republic of China, for support in latter stages of the research. The authors thank the National Center for High-Performance Computing in Hsinchu for computer time on the Convex C3840, and the Pittsburgh Supercomputing Center for computer time on the Cray Y-MP/832 and C90, where part of the computations was done. Last but not least, valuable comments from a referee are highly appreciated, too.

PY - 1994

Y1 - 1994

N2 - The second order Muller- Plesset (MP2) perturbation treatment with the 6-31G* basis set was applied to cyclic singlet structures of C9. It has been found that the minimum is a Cs nonplanar structure located only about 26 kj mol’1above the related linear structure. The finding was further confirmed at the MP2/DZP and MP2/6-311G* levels (although with the MP2 frozen-core option only). Two other low-energy saddle points of C2v symmetry are reported and some results for the regular ring. The Cs minimum should easily undergo an inversion. The analytically computed MP2/6-31G* frequencies of the Cs structure are probably influenced by an artefact of the method. Relation to the available observed data is discussed.

AB - The second order Muller- Plesset (MP2) perturbation treatment with the 6-31G* basis set was applied to cyclic singlet structures of C9. It has been found that the minimum is a Cs nonplanar structure located only about 26 kj mol’1above the related linear structure. The finding was further confirmed at the MP2/DZP and MP2/6-311G* levels (although with the MP2 frozen-core option only). Two other low-energy saddle points of C2v symmetry are reported and some results for the regular ring. The Cs minimum should easily undergo an inversion. The analytically computed MP2/6-31G* frequencies of the Cs structure are probably influenced by an artefact of the method. Relation to the available observed data is discussed.

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A nonplanar cyclic minimum-energy structure of singlet C₉

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