Ab initio molecular orbital calculations on clusters of methyl fluoride

Journal Article · Sat Jan 01 04:00:00 EST 1983 · J. Phys. Chem.; (United States)

OSTI ID:6456686

Ol, T; Sekreta, E; Ishida, T

Various two-, and three-, and four-membered clusters of methyl fluoride have been studied by means of the Gaussian-70 program using the minimal STO-3G and the 4-31G basis sets. Results obtained by using the STO-3G set are more consistent with experimental results than those obtained by using the 4-31G set. The optimum C-F...H-C configuration in all clusters investigated is as follows: R/sub HF/ = 2.1 A, FHC angle = 180/sup 0/, CFH angle = 120-125/sup 0/. The optimum STO-3G stabilization energies obtained for the three cluster sizes correspond to the following: -0.78, -0.82, and -0.83, in kcal/mol of F...H-C interaction, for the two-, three-, and four-membered clusters, respectively; and -0.39, -0.82, and -0.83, in kcal/mol monomer, for the two-, three-, and four-membered systems, respectively. The optimum angles are in reasonable agreement with crystallographic data for solid methyl chloride. An explanation is given for the preferred angles of 120-125/sup 0/.

• Research Organization: State Univ. of New York, Stony Brook
• DOE Contract Number: AC02-80ER10612
• OSTI ID: 6456686
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 87; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
COMPUTER CALCULATIONS
DATA
DIMERS
FLUORINATED ALIPHATIC HYDROCARBONS
HALOGENATED ALIPHATIC HYDROCARBONS
INFORMATION
METHYL FLUORIDE
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC POLYMERS
POLYMERS
PROGRAMMING
STABILIZATION
STRUCTURAL CHEMICAL ANALYSIS
THEORETICAL DATA