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Quantum chemical study of the electronic structure of the NiMoS2 hydrodesulfurization catalysts

✍ Scribed by I.I. Zakharov; A.N. Startsev; G.M. Zhidomirov


Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
938 KB
Volume
119
Category
Article
ISSN
1381-1169

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## Abstract Electronic structure analysis of guanylthiourea (GTU) and its isomers has been carried out using quantum chemical methods. Two major tautomeric classes (thione and thiol) have been identified on the potential energy (PE) surface. In both the cases conjugation of pi‐electrons and intramo