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1,3-Diazaphenalenes: a new donor system for hydrogen-bonded charge-transfer complexes

✍ Scribed by Y. Morita; T. Murata; K. Tamaki; H. Yamochi; G. Saito; K. Nakasuji


Book ID
117539476
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
287 KB
Volume
135-136
Category
Article
ISSN
0379-6779

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Different schemes are explored for the calculation of the proton transfer process in the hydrogen bonded cation [CH30H \* H NH3]'. Results from ab-initio calculations with the STO-3G, 3-21G and 4-31G basis sets, are compared in search for an efficient reliable scheme to study the potential energy cu