Bokor, é., Fekete, A., Varga, G., Szöcs, B., Czifrák, K., Komáromi, I. and Somsák, L. (2013) C-(β-d-Glucopyranosyl) formamidrazones, Formic Acid Hydrazides and Their Transformations into 3-(β-d-Glucopyranosyl)-5-Substituted-1,2,4-triazoles: A Synthetic and Computational Study. Tetrahedron, 69, 10391-10404. http://dx.doi.org/10.1016/j.tet.2013.09.099

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.