Structures and energetics of planar and tetrahedral dilithiomethane. A near degeneracy of singlet and triplet electronic states

Journal Article · Wed Aug 30 04:00:00 EDT 1978 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00486a075· OSTI ID:6477605

Laidig, W D; Schaefer, III, H F

Self-consistent field theory was used to provide state-of-the-art theoretical predictions, including the effects of electronic correlation, of the relative energies of planar and tetrahedral dilithiomethane in its lowest singlet and triplet electronic states. The basis set used in the approach was of double zeta plus polarization (DZ+P) quality and may be precisely designated C(9s 5p 1d/4s 2p 1d), Li(9s 4p/4s 2p), H(4s 1p/2s 1p). The predicted structures are in qualitative agreement with previous work. The C-Li distances are all longer, from 0.058 to 0.100 A, and the LiCLi bond angles are from 0.2 to 4.7/sup 0/ (planar triplet) larger. There is tentative agreement that the singlet LiCLi bond angles are much greater than the comparable triplet angles.

• Research Organization: Lawrence Berkeley Lab., CA
• OSTI ID: 6477605
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 100:18; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400301 -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALKALI METAL COMPOUNDS
BOND ANGLE
BOND LENGTHS
CONFIGURATION INTERACTION
ENERGY LEVELS
LITHIUM COMPOUNDS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
STRUCTURAL CHEMICAL ANALYSIS