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Title: STRUCTURE, INFRARED AND RAMAN-SPECTRA, AND THERMOCHEMISTRY OF TRITHIA[1.1.1]PROPELLANE
Authors: RIGGS, NV ×
ZOLLER, U
Nguyen, Minh Tho
RADOM, L #
Issue Date: 1992
Publisher: AMER CHEMICAL SOC
Series Title: Journal of the American Chemical Society vol:114 issue:11 pages:4354-4356
Conference: date:AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA,ACT 2601,AUSTRALIA; HAIFA UNIV,DIV CHEM STUDIES,IL-36910 QIRYAT TIVON,ISRAEL; UNIV LOUVAIN,DEPT CHEM,B-3001 HEVERLEE,BELGIUM
Abstract: High-level ab initio calculations of the structure, vibrational spectra, and thermochemical properties of [trithia-1.1.1] propellane have been carried out, together with a parallel set of calculations for [1.1.1] propellane, cyclopropane, and thiirane. The excellent agreement between theory and experiment for the latter molecules lends confidence to the predictions for trithia[1.1.1]propellane. Trithia[1.1.1]propellane is predicted to be a tightly-bound molecule which should be experimentally accessible. It is characterized by an interbridgehead C-C bond of length 1.575 A, a heat of formation (DELTA-H(f)-degrees 298) of 542 kJ mol-1, and vibrational spectra with frequencies all lying below 900 cm-1.
ISSN: 0002-7863
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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