A DFT Study on Nitro Derivatives of Pyridine

被引：19

作者：

Turker, Lemi ^{[1
]}

Gumus, Selcuk ^{[1
]}

Atalar, Taner ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey

来源：

JOURNAL OF ENERGETIC MATERIALS | 2010年 / 28卷 / 02期

关键词：

heat of formation; isodesmic reaction; NICS; nitropyridines; topological index; DENSITY-FUNCTIONAL CALCULATIONS; INDEPENDENT CHEMICAL-SHIFTS; DETONATION PROPERTIES; THERMODYNAMIC PROPERTIES; PYROLYSIS MECHANISMS; ENERGETIC COMPOUNDS; IMPACT SENSITIVITY; AB-INITIO; PART I; HEATS;

D O I：

10.1080/07370650903273224

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The heat of formation values of all possible nitro derivatives of pyridine have been calculated by the application of various density functional theory (DFT) methods by a proper isodesmic reaction. The heat of formation data trends in series are found to be independent of the selected DFT method, although some differences have been observed in value. Total energies and nucleus-independent chemical shift (NICS(0)) values have also been calculated in order to jugde the aromatic stabilities for the nitropyridine derivatives. Moreover, a novel topological (Turker-Gumus, TG) index has been defined for modeling the detonation properties of the explosives.

引用

页码：139 / 171

页数：33

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