The C−H and α(C−X) Bond Dissociation Enthalpies of Toluene, C 6 H 5- CH 2 X (X = F, Cl), and Their Substituted Derivatives: A DFT Study
✍ Scribed by Nam, Pham-Cam; Nguyen, Minh Tho; Chandra, Asit K.
- Book ID
- 126202487
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 63 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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A new radical cation having the methyl carbene type structure [CH3CHCIH]" has been characterized in the gas phase. It is readily generated by the dissociative ionization [CH3CHClC02H]" + C02+[CH3CHC1H]". Its enthalpy of formation has been estimated to be 951 kJ mol-l, close to that of [CH3CH2CI]". T
The effect of a substituent group in dimeric complexes of benzene with ethylene and its four derivatives on the intermolecular CH/p interaction was studied theoretically. The hydrogen-bonding nature of the CH/p interaction is confirmed by the bond critical point analysis within the atoms-in-molecule