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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3937

Title: STRUCTURE AND INFRARED-SPECTROSCOPY OF THE C-11 MOLECULE
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre
GIJBELS, R
Almlof, J.
Issue Date: 1991
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 187(4). p. 367-374
Abstract: Linear, cyclic and three-dimensional structures of C-11 have been studied with ab initio methods. At the MP2/6-31G(d) level, a cyclic structure is clearly the ground state, about 5 kcal/mol below the lowest linear structure. The three-dimensional structure proposed by van Vechten and Keszler is less stable by at least 200 kcal/mol. Arguments are presented in favor of assignment of the 1804 and 1844 cm-1 matrix IR bands to cyclic C-11, and of the 1818 cm-1 band to cyclic C-10.
Notes: MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55415. UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURG STATE UNIV CTR,DEPT SBM,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3937
DOI: 10.1016/0009-2614(91)80267-2
ISI #: A1991GX46000005
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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