Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||STRUCTURE AND INFRARED-SPECTROSCOPY OF THE C-11 MOLECULE|
|Authors: ||MARTIN, Jan|
|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.|
|ISI #: ||A1991GX46000005|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.