Simple synthesis, structure and ab initio study of 1, 4-benzodiazepine-2, 5-diones

K Jadidi, R Aryan, M Mehrdad, T Lügger…

Index: Jadidi, Khosrow; Aryan, Reza; Mehrdad, Morteza; Luegger, Thomas; Ekkehardt Hahn; Ng, Seik Weng Journal of Molecular Structure, 2004 , vol. 692, # 1-3 p. 37 - 42

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Citation Number: 19

Abstract

A simple procedure for the synthesis of pyrido [2, 1-c][1, 4] benzodiazepine-6, 12-dione (1) and 1, 4-benzodiazepine-2, 5-diones (2a–2d), using microwave irradiation and/or conventional heating is reported. The configuration of 1 was determined by single-crystal X- ray diffraction. A detailed ab initio B3LYP/6-31G* calculation of structural parameters and substituent effects on ring inversion barriers (ΔG#) and also free energy differences (ΔG0) ...