Kovács, D., Wölfling, J., Szabó, N., Szécsi, M., Minorics, R., Zupkó, I. and Frank, é. (2015) Efficient Access to Novel Androsteno-17-(1′,3′,4′)-Oxadiazoles and 17β-(1′,3′,4′)-Thiadiazoles via N-Substituted Hydrazone and N,N′-Disubstituted Hydrazine Intermediates, and Their Pharmacological Evaluation in Vitro. European Journal of Medicinal Chemistry, 98, 13-29.
http://dx.doi.org/10.1016/j.ejmech.2015.05.010

has been cited by the following article:

• TITLE: Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

  AUTHORS: Masoud Karimi

  KEYWORDS: Oxadiazole, DFT, Ab Initio, NMR

  JOURNAL NAME: Computational Chemistry, Vol.4 No.1, January 13, 2016

  ABSTRACT: This study aimed at investigating factors affecting the stability as well as structural properties of different Oxadiasole and Thiadiasole isomers based on theoretical level B3LYP/6-311+G**, Nuclear Magnetic Resonance (NMR), and Nucleus-independent Chemical Shift (NICS). Qualitative relationships between relative stabilities of 1,2,3-Oxadiazole, 1,2,4-Oxadiazole, 1,2,5-Oxadiazole and 1,3,4-Oxadiazole were obtained. Aromatic stabilization energy (ASE), aromatic ring current (NICS), HUMO-LUMO gaps, electro-negativity (X), hardness (η), softness (S), electro-philicity (ω) and structural parameters were also calculated in the same theoretical level. The results show that 1,3,4-Oxadiazole is more stable than 1,2,3-Oxadiazole, 1,2,4-Oxadiazole and 1,2,5-Oxadiazole. Unlike the trends observed in Oxadiazoles, 1,2,5-Thiadiazole isomer is more stable than other corresponding Isomers.