10510
J. Phys. Chem. A 2002, 106, 10510-10524
Conformational Analysis Using Infrared and Vibrational Circular Dichroism Spectroscopies: The Chiral Cyclic Sulfoxides 1-Thiochroman-4-one S-Oxide, 1-Thiaindan S-Oxide and 1-Thiochroman S-Oxide F. J. Devlin and P. J. Stephens* Department of Chemistry, UniVersity of Southern California, Los Angeles, California 90089-0482
P. Scafato, S. Superchi, and C. Rosini Dipartimento di Chimica, UniVersita` della Basilicata, Via N. Sauro 85, 85100 Potenza, Italy ReceiVed: May 16, 2002; In Final Form: August 28, 2002
We report the conformational analysis of three chiral cyclic sulfoxides, 1-thiochroman-4-one S-oxide (1), 1-thiaindan S-oxide (2), and 1-thiochroman S-oxide (3). Vibrational unpolarized absorption (IR) and vibrational circular dichroism (VCD) spectroscopies are employed, in combination with ab initio density functional theory (DFT). DFT calculations predict two, two, and three conformations with energies spanning
