The IINS, IR and DFT studies of hydrogen bonds in 6-Furfuryl and 6-Benzylaminopurines
β Scribed by Krystyna Holderna-Natkaniec; Ireneusz Natkaniec; Weronika Kasperkowiak; Elzbieta Sciesinska; Jacek Sciesinski; Edward Mikuli
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 565 KB
- Volume
- 790
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
The crystals of the title compound contain both intra-and inter-moZecular OH--\*\* hydrogen bonds (the first example of bifurcated OH...a bonds), the stereochemistry of which has been elucidated by an K-ray. structure analysis; this bifurcated bond is also supported by the observations based on the
## Abstract Timeβdependent density functional theory (TDβDFT) method was used to study the excitedβstate hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doub