Ab initio investigation of geometric and electronic structure of BF/sub 3/OOH/sup /minus// anion

Journal Article · Tue Mar 01 04:00:00 EST 1988 · J. Struct. Chem. (Engl. Transl.); (United States)

OSTI ID:5758695

Shchetinina, G P; Pershin, V L; Chernyshov, B N

Results are presented from ab initio calculations of the geometric and electronic structure and the barriers to rotation of the BF/sub 3/OOH/sup /minus// anion. It is established that the optimal structure of the anion is that with coordination of the hydroperoxo group in the cis form, which is stabilized by an intramolecular hydrogen bond OOH...F. The barrier to internal rotation of the OH groups around the O-O bond, in the STO-3G basis, is 3.5 kcal/mole. The barrier to rotation O/sub 1/O/sub 2/H has been calculated to be 5.5 kcal/mole (STO-3G basis) and 11.8 kcal/mole (4-31G basis), which is comparable with the energy of the F...H hydrogen bond.

• OSTI ID: 5758695
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:5; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANIONS
ATOMIC MODELS
BOND ANGLE
BOND LENGTHS
BORON COMPOUNDS
CHARGED PARTICLES
CHEMICAL BONDS
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
CRYSTAL STRUCTURE
DIMENSIONS
DISTANCE
EFFECTIVE CHARGE
ELECTRONIC STRUCTURE
FLUORINE COMPOUNDS
FLUOROBORATES
FUNCTIONS
GAUSS FUNCTION
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
INTERATOMIC DISTANCES
IONS
LENGTH
MATHEMATICAL MODELS
MATHEMATICS
MECHANICS
MOLECULAR MODELS
MOLECULAR STRUCTURE
MOTION
OPTIMIZATION
OXYGEN COMPOUNDS
PEROXIDES
QUANTUM MECHANICS
ROTATION
SET THEORY
SIMULATION