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Structure and infrared spectroscopy of the C11 molecule

✍ Scribed by J.M.L. Martin; J.P. François; R. Gijbels; Jan Almlöf

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
635 KB
Volume
187
Category
Article
ISSN
0009-2614

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✦ Synopsis

Lmear, cyclic and three-dimensional structures of C, , have been studied wilh ab imtio methods. At the MP2/6-3 IG(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 I804 and I844 cm-' matrix IR bands to cyclic C, ,, and of the 1818 cm-' band to cyclic Clo.

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