title: Spectroscopic and quantum chemical study of the novel compound cyclopropylmethylselenol.
abstract: An investigation into the properties of the novel compound cyclopropylmethylselenol has been undertaken by use of Stark-modulation microwave spectroscopy and high-level quantum chemical calculations. Ground-state spectra belonging to six isotopomers of a single conformer of the molecule were recorded and assigned. This conformer, predicted to be the lowest in energy by a series of quantum chemical calculations, possesses a synclinal arrangement of the H-C-C-Se atoms. In addition to the assignment of these ground-state spectra, transitions attributable to vibrationally excited states of the 78Se- and 80Se-containing isotopomers were identified. A tentative assignment of these excited-state spectra to specific vibrational modes has been made with the assistance of a density functional theory calculation at the B3LYP/6-311++G(3df,2pd) level of theory. Close agreement was found between experimental ground-state rotational constants and ab initio equilibrium values calculated at the MP2/aug-cc-pVTZ level of theory. Good agreement was also noted between certain r(s) principal axis coordinates of atoms in the molecule and the corresponding ab initio r(e) values. Limited evidence in favor of the formation of a weak intramolecular hydrogen bond between the H atom of the selenol group and electron density associated with the cyclopropyl ring is discussed.
authors.affiliation: Department of Chemistry, University of Oslo, Post Office Box 1033, Blindern, NO-0315 Oslo, Norway.
authors.forename: George C
authors.initials: GC
authors.lastname: Cole
authors.forename: Harald
authors.initials: H
authors.lastname: Møllendal
authors.forename: Jean-Claude
authors.initials: JC
authors.lastname: Guillemin
mesh_terms: D000465:Algorithms; D002244:Carbon / Q000737:chemistry; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D007536:Isomerism; D008872:Microwaves; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry; D011789:Quantum Theory; D012643:Selenium / Q000737:chemistry; D018036:Selenium Compounds / Q000737:chemistry*; D013057:Spectrum Analysis
chemical_list: D009942:Organometallic Compounds; D018036:Selenium Compounds; D002244:Carbon; D006859:Hydrogen; D012643:Selenium