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Effect of the solvent's nature on the bond energy for associated dye molecules

✍ Scribed by L. V. Levshin; B. D. Ryzhikov; V. P. Savel'ev

Publisher
Springer US
Year
1974
Tongue
English
Weight
193 KB
Volume
20
Category
Article
ISSN
0021-9037

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The dye molecule in a saturated hydrocarbon solvent (instead of the vacuum) is taken as reference state: the a-electrons of solute and solvent are treated as a continuous medium of dielectric constant E o = 2. The n-electrons of the solute are assumed to be immersed in this medium. Solvent shifts O:

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## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three‐parameter hybrid DFT methods with 6‐311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional