title: Vibrational spectra, theoretical calculations, and structure of 4-silaspiro(3,3)heptane.
abstract: Theoretical computations have been carried out for 4-silaspiro(3,3)heptane (SSH) in order to calculate its structure and vibrational spectra. SSH was found to have two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. The puckering and tilting reduce the D2d symmetry to C2. Nonetheless, the vibrational assignments can be done quite well on the basis of D2d symmetry. This is confirmed by the fact that all but the lowest E vibrations show insignificant splitting into A and B modes of C2 symmetry. However, the observed splittings of the lowest frequency modes do confirm the lower conformational symmetry. The calculated infrared and Raman spectra were compared to the experimental spectra collected for the vapor, liquid, and solid states, and the agreement is excellent.
authors.affiliation: Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, United States.
authors.forename: Esther J
authors.initials: EJ
authors.lastname: Ocola
authors.affiliation: Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, United States.
authors.forename: Cross
authors.initials: C
authors.lastname: Medders
authors.affiliation: Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, United States.
authors.forename: Joel M
authors.initials: JM
authors.lastname: Cooke
authors.affiliation: Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, United States. Electronic address: laane@mail.chem.tamu.edu.
authors.forename: Jaan
authors.initials: J
authors.lastname: Laane
mesh_terms: D006536:Heptanes / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013141:Spiro Compounds / Q000737:chemistry*; D014732:Vibration
chemical_list: D006536:Heptanes; D013141:Spiro Compounds
keywords: 4-Silaspiro(3,3)heptane; Infrared spectra; Molecular structure; Raman spectra; Theoretical calculations