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Srinivas, K., Sivakumar, G., Ramesh Kumar, C., Ananth Reddy, M., Bhanuprakash, K., Rao, V.J., Chen, C.-W., Hsu, Y.-C. and Lin, J.T. (2011) Novel 1,3,4-Oxadiazole Derivatives as Efficient Sensitizers for Dye-Sensitized Solar Cells: A Combined Experimental and Computational Study. Synthetic Metals, 161, 1671-1681. http://dx.doi.org/10.1016/j.synthmet.2011.06.001

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.