Synthesis and AB initio study of biologically important thioamide - Softcover

Muaiad, Farah; Jassim, Ayad; Muhyedeen, Bahjat

Softcover

ISBN 10: 613998873X ISBN 13: 9786139988730

Verlag: LAP LAMBERT Academic Publishing, 2018

Inhaltsangabe

Thioamide group is an important part of a large number of drug structures, yet there is no description for infrared spectra and coordination behavior.Three compounds i.e. dithiooxamide ( DTO) , n- propyl ( PDTO) and Schiff base ( SDTO) derivatives of DTO were chosen for the present experimental work and theoretical treatment , in addition of copper (II) complexes of DTO and SDTO.All the prepared compounds were isolated and characterized by their melting points, vibration and electronic spectra, metal analysis, thermal analysis and magnetic measurements.The ab initio method at high level was used for calculating the relative energies and infrared spectra of the three prepared compounds ( DTO,PDTO and SDTO) , the ab initio calculations indicating the tautomeric structure of DTO and help to predict the most stable structure among the four probable. PM3 method was used for calculation of binding energies for the probable geometries of copper ( II) complexes with DTO and SDTO. AMI method was used in calculating the electrostatic potential and HOMO-LUMO of the reactant molecules; thereby the reactive sites were characterized.

Über diesen Titel

Über die Autorin bzw. den Autor

Farah Muaiad: Department of Chemistry,College of Science,AL-Nahrain University, Baghdad, Iraq.

Details zur Ausgabe

• Verlag: LAP LAMBERT Academic Publishing
• Erscheinungsdatum: 2018
• Sprache: Englisch
• ISBN 10: 613998873X
• ISBN 13: 9786139988730
• Einband: Taschenbuch
• Anzahl der Seiten: 116
• Kontakt zum Hersteller: Nicht verfügbar
• Verantwortliche Person: VDM Verlag Dr. Müller; customerservice@vdm-vsg.de; ; Brivibas gatve 197; Riga; 1039; Lettland