A comparative study of semiempirical bond dissociation energy calculations

Journal Article · Thu Aug 22 04:00:00 EDT 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100170a023· OSTI ID:7017508

Ades, H F; Companion, A L; Subbaswamy, K R ^[1]

---

1. Univ. of Kentucky, Lexington (United States)

Anderson's modified version of the extended Hueckel molecular orbital method and the MNDO and AM1 methods of Dewar are used to study bond cleavage in molecular fragments of interest in coal liquefaction. Geometric conformations, molecular orbital coefficients for the HOMO's and LUMO's, and bond dissociation energies are computed and compared for the three methods. Qualitative agreement with experiment for bond cleavage is observed for the three methods for the neutral molecule. However the ASED-MO method appears to best describe the bond cleavage in the presence of an electron-accepting catalyst.

• DOE Contract Number: FC22-90PC90029
• OSTI ID: 7017508
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 95:17; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AROMATICS
BINDING ENERGY
COAL LIQUEFACTION
DATA
DISSOCIATION ENERGY
ENERGY
EXPERIMENTAL DATA
FRAGMENTATION
INFORMATION
IONIZATION POTENTIAL
LIQUEFACTION
MOLECULAR ORBITAL METHOD
NUMERICAL DATA
ORGANIC COMPOUNDS
THEORETICAL DATA
THERMOCHEMICAL PROCESSES