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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 | Source: | 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. | Document URI: | http://hdl.handle.net/1942/3937 | DOI: | 10.1016/0009-2614(91)80267-2 | ISI #: | A1991GX46000005 | Rights: | 1991 Published by Elsevier B.V. | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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