Interaction energies associated with short intermolecular contacts of C-H bonds. 1. Ab initio computational study of C-H hor ellipsis anion interactions, C-H hor ellipsis X sup minus (X sup minus = I sub 3 sup minus , IBr sub 2 sup minus , ICl sub 2 sup minus )
- Universidad de Barcelona (Spain)
- North Carolina State Univ., Raleigh (USA)
- Argonne National Lab., IL (USA)
The nature of the C-H{hor ellipsis}anion contact interactions found for organic charge-transfer salts was investigated by performing SCF-MO and MP2 level calculations on the model systems H{sub 3}C-H{hor ellipsis}Y-I-Y{sup {minus}} (Y = I, Br, Cl). The binding energies of the H{sub 3}C-H{hor ellipsis}Y-I-Y{sup {minus}} systems are estimated to be 1.1, 1.3, ad 1.6 kcal/mol for Y = I, Br, and Cl, respectively. The binding energy increase, observed when Y varies from I to Br to Cl, is consistent with the expected hydrogen-bonding abilities of the halogen atoms. The C-H bond prefers to make a short contact with the terminal halogen atoms of Y-I-Y{sup {minus}}; this tendency increases as Y changes from I to Br to Cl, and the C-H{hor ellipsis}Y-I-Y{sup {minus}} interaction energies do not strongly depend upon the C-H{hor ellipsis}Y contact angle. 24 refs., 5 figs., 4 tabs.
- OSTI ID:
- 5807605
- Journal Information:
- Inorganic Chemistry; (USA), Vol. 30:1; ISSN 0020-1669
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
BEDT-TTF
BINDING ENERGY
BROMIDES
CHLORIDES
IODIDES
EXPERIMENTAL DATA
SUPERCONDUCTORS
BROMINE COMPOUNDS
CHLORINE COMPOUNDS
DATA
ENERGY
HALIDES
HALOGEN COMPOUNDS
HETEROCYCLIC COMPOUNDS
INFORMATION
IODINE COMPOUNDS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
ORGANIC SUPERCONDUCTORS
400201* - Chemical & Physicochemical Properties
360603 - Materials- Properties