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Low-energy conformers of pamidronate and their intramolecular hydrogen bonds: a DFT and QTAIM study

✍ Scribed by Masoud Arabieh, Mohammad Hossein Karimi-Jafari, Mohammad Ghannadi-Maragheh


Book ID
118790079
Publisher
Springer-Verlag
Year
2012
Tongue
English
Weight
756 KB
Volume
19
Category
Article
ISSN
1610-2940

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Ab initio and DFT computational studies
✍ Heidar Raissi; Mehdi Yoosefian; Fariba Mollania; Farzaneh Farzad; Ali Reza Nowro πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 528 KB

The intramolecular hydrogen bonding in 3-amino 2-iminomethyl acryl aldehyde (AIA) has been studied by ab initio and DFT calculations. All possible conformers of the two tautomeric structures of the respective compound were fully optimized at HF, MP2 and B3LYP levels with 6-311++G ⁄⁄ basis set. From