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C−H Stretch Modes as a Probe of H-Bonding in Methanol-Containing Clusters

✍ Scribed by Gruenloh, Christopher J.; Florio, Gina M.; Carney, Joel R.; Hagemeister, Fredrick C.; Zwier, Timothy S.


Book ID
127016199
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
134 KB
Volume
103
Category
Article
ISSN
1089-5639

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✍ Li Juan Cao; An Yong Li; Li Xu; Ying Zhang 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 393 KB

## Abstract Density functional method B3LYP plus the AUG‐cc‐pVDZ and AUG‐cc‐pVTZ basis sets is used to investigate ring normal modes of halogen‐substituted pyridines involved in the N**···**HX H‐bonds with HX (X = F, Cl). The results demonstrated that the formation of hydrogen bond leads to an inc