Effect of the Substituent and Hydrogen Bond on the Geometry and Electronic Properties of OH and O − Groups in para -Substituted Phenol and Phenolate Derivatives
✍ Scribed by Szatylowicz, Halina; Krygowski, Tadeusz M.
- Book ID
- 118130644
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 947 KB
- Volume
- 114
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
The intermolecular hydrogen bond of the systems phenol-ammonia and phenol-formamide was investigated by means of the semi-empirical CNDO/Z method. The effect of the ortho, meta and para methoxy substitution in the benzene ring on the strength of the intermolecular hydrogen bond was also studied in t
Density functional theory is used to investigate the effects of a variety of Ž . substituents CH , OH, OCH , SH, SCH , NH , NMe , NO , F, Cl, CN, and imidazole 3 3 3 2 2 2 Ž . on the phenol O-H bond dissociation energy BDE and phenoxyl radical hyperfine properties. Substitutions are made at the ort