Synthesis, Crystal Structural Investigations, and DFT Calculations of Novel Thiosemicarbazones

Synthesis, Crystal Structural Investigations, and DFT Calculations of Novel Thiosemicarbazones

The crystal and molecular structures of three new thiosemicarbazones, 2-[1-(2-hydroxy-5-methoxyphenyl)ethylidene]-N-methyl-hydrazinecarbothioamide monohydrate (1), 2-[1-(2-hydroxy-5-methoxyphenyl)ethylidene]-N-ethyl-hydrazinecarbothioamide (2) and 2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]-N-ethyl-...

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Bibliographic Details
Main Authors: Brian J. Anderson, Jerry P. Jasinski, Michael B. Freedman, Sean P. Millikan, Kelly A. O’Rourke, Victoria A. Smolenski
Format: Article
Language:English
Published: MDPI AG 2016-02-01
Series:Crystals
Subjects:
thiosemicarbazones
crystal structure
hydrogen bonds
B3LYP 6-31(G)
DFT molecular orbital calculations
frontier molecular orbitals
Online Access:http://www.mdpi.com/2073-4352/6/2/17

Internet

http://www.mdpi.com/2073-4352/6/2/17

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