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Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers

✍ Scribed by Alparone, Andrea


Book ID
127308755
Publisher
Taylor and Francis Group
Year
2013
Tongue
English
Weight
302 KB
Volume
112
Category
Article
ISSN
0026-8976

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Theoretical studies on the isomers and t
✍ Ahmed M. El-Nahas; Dina A. Tolan; Sanaa M. Emam; Hanaa A. El-Boraey πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 735 KB

Density functional theory (DFT) calculations at B3LYP/6-31+G(d) in the gas phase and ethanol have been used to study different isomers and tautomers of a novel macrocyclic ligand (L) synthesized recently from diethyloxalate and dipropylenetriamine. The relative stability of 21 isomers and tautomers