Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies

Journal Article · Wed Jun 11 04:00:00 EDT 1986 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00272a016· OSTI ID:5658782

Scuseria, G E; Duran, M; Maclagan, R G.A.R.; Schaefer, III, H F

The fluorocarbene, chlorocarbene, and bromocarbene molecules in their lowest singlet and triplet electronic states have been studied via ab initio quantum mechanical methods. Basis sets of triple-delta-plus double polarization quality were used in conjunction with self-consistent-field (SCF), two-configuration (TC) SCF, and configuration interaction (CI) methods. All three molecules have singlet ground states, with the singlet-triplet separations predicted to be 13.2 kcal (CHF), 5.4 kcal (CHCl), and 4.1 kcal (CHBr). Vibrational frequencies, infrared intensities, molecular structures, and dipole moments are predicted for the lowest singlet and triplet electronic states of all three molecules.

• Research Organization: Univ. of California, Berkeley
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5658782
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 108:12; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
BROMINE COMPOUNDS
CARBENES
CHLORINE COMPOUNDS
CONFIGURATION INTERACTION
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ENERGY LEVELS
FLUORINE COMPOUNDS
GROUND STATES
HALOGEN COMPOUNDS
MECHANICS
MOLECULAR STRUCTURE
POLARIZATION
QUANTUM MECHANICS
RADICALS
SELF-CONSISTENT FIELD