Determination of the Structures of Cyclopentanone and of the Argon Cyclopentanone van der Waals Complex Andrew H. Brooks, Wei Lin, Wallace C. Pringle and.

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Determination of the Structures of Cyclopentanone and of the Argon Cyclopentanone van der Waals Complex Andrew H. Brooks, Wei Lin, Wallace C. Pringle and Stewart E. Novick Department of Chemistry, Wesleyan University, Middletown, CT 06459

Positions of Argon in Ar Four-membered Ring Complexes studied in this lab

Argon Methylene Cyclobutane (RC08) Ar: a = 0.11Ǻ b = 0.51Ǻ c = 3.62Ǻ (on the PAS of Methylene Cyclobutane)

Experimental conditions Fourier Transform Microwave spectrometer 0.5% Cyclopentanone in Ar 0.3 atm backing pressure 13C and 18O isotopomers were measured in natural abundance

Four-membered vs Five-membered rings Ring strain is much less for a five-membered ring than for a four- membered ring, giving rise to a nonplanar molecule ADD PICTURES W/ANGLES!

Cyclopentanone Bent Twisted

Spectroscopic Constants for Cyclopentanone

Cartesian Coordinates of Cyclopentanone

Cyclopentanone All 12C isotopomer and three 13C isotopomers, improved spectroscopic constants New 18O isotopomer, complete heavy-atom substitution structure Accurate starting structure for Ar cyclopentanone investigation

Ar Cyclopentanone

LAS program Programmed by Aaron J. Schoeffler (from Art Maki’s ASY7) Takes a set of observed but unassigned rotational lines and determines assignments using any combination of lines and a range of rotational constant values set by an initial prediction and a tolerance parameter. First success of LAS program!

Spectroscopic Constants for Argon Cyclopentanone

(on the PAS of cyclopentanone) Where is Argon? Ar: a = 0.95Ǻ b = 0.80Ǻ c = 3.46Ǻ (on the PAS of cyclopentanone) Five 13C isotopomers at 1% abundance, one 18O at 0.2% abundance

Positions of Argon in Ar Four-membered Ring Complexes studied in this lab

What’s Next Ne Cyclopentanone van der Waals Complex (RH09) Ar Cyclopentene van der Waals Complex Larger rings? Ar Tropolone van der Waals Complex (RH10)

Summary Complete substitution structures from FTMW spectra of all 12C and 13C, 18O singly substituted cyclopentanone and argon cyclopentanone