✦ LIBER ✦

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of 2,5-Dipicryl-1,3,4-oxadiazole with N3, ONO2, and NNO2 Groups

✍ Scribed by Guixiang Wang; Xuedong Gong; Yan Liu; Hongchen Du; Xiaojuan Xu; Heming Xiao

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 410 KB
Volume: 28
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.201090230

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The derivatives of 2,5‐dipicryl‐1,3,4‐oxadiazole (DPO) were optimized to obtain their molecular geometries and electronic structures at the DFT‐B3LYP/6‐31G^*^ level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data were found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which are respectively linearly related with the number of azido, nitrate and nitramine groups as well as the temperature, obviously showing good group additivity.

📜 SIMILAR VOLUMES

A Theoretical Study on the Vibrational S

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of 2,5-Dipicryl-1,3,4-oxadiazole with –NO2, –NH2, –OH and –CH3 Groups

✍ Guixiang Wang; Xuedong Gong; Yan Liu; Xiaojuan Xu; Heming Xiao 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 414 KB 👁 1 views

A Theoretical Study on the Vibrational S

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS

✍ Guixiang WANG; Chunhong SHI; Xuedong GONG; Heming XIAO 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB 👁 2 views

Theoretical Study on the Vibrational Spe

Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for Nitro Derivatives of Benzene and Anilines

✍ Gui-Xiang WANG; Xue-Dong GONG; He-Ming XIAO 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 144 KB 👁 2 views

On the Chemistry of Fluoroorgano Derivat

On the Chemistry of Fluoroorgano Derivatives of Group 13 Elements. 1 The Reactions of Perfluoroiodoalkanes and Pentafluoroiodobenzene with Triethylindium – Synthesis and Characterization of In(C2H5)2(C6F5) · N(C2H5)3 and In(C2H5)2(i-C3F7) · N(C2H5)3 and Spectroscopic Evidence for Bis(3,3,4,4,4-pentafluorobutyl)indium Iodide

✍ Zel-Ho Choi; Wieland Tyrra 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 German ⚖ 116 KB 👁 2 views

ChemInform Abstract: A New Route for the

ChemInform Abstract: A New Route for the Synthesis of 5,6-Dihydropyridin-2(1H)-ones, 2-Pyridones and (4-Hydroxy-2-oxopiperid-3-yl)pyridinium Chlorides by Intramolecular Cyclization of N-3-Oxoalkylchloroacetamide Derivatives.

✍ A. S. FISYUK; N. V. POENDAEV; YU. G. BUNDEL 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 32 KB 👁 2 views

ChemInform Abstract: Competitive Reactiv

ChemInform Abstract: Competitive Reactivity of the Aryl Isothiocyanate Dipolarophile at N=C versus C=S with Nucleophilic 1,3-Dipoles: A Combined Experimental and Theoretical Study. The Reactions of Substituted 1,2,3-Triazolium-1-aminide 1,3-Dipoles with Aryl Isothiocyanates: New Tricyclic Thiazolo[4,5-d][1,2,3]triazoles.

✍ R. N. BUTLER; D. C. GROGAN; P. D. MCDONALD; L. A. BURKE 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 32 KB 👁 2 views