A density functional theory study on diazotization and nitration of 3,5-diamino-1,2,4-triazole

International Journal of Quantum Chemistry

Volumn 111, Issue 10, 2011, Pages 2332-2339

  Lian, Peng ^a   Lai, Wei Peng ^a   Wang, Bo Zhou ^a   Ge, Zhong Xue ^a   Xue, Yong Qiang ^b  

^a XI'AN MODERN CHEMISTRY RESEARCH INSTITUTE   (China)

^b TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

3,5 diamino 1,2,4 triazole; density functional theory; kinetics; mechanism; thermodynamics

Indexed keywords

3,5-DIAMINO-1,2,4-TRIAZOLE; A-DENSITY; B3LYP/6-31G; DIAZOTIZATION; INTRINSIC REACTION COORDINATE; KINETIC PROPERTIES; MINIMUM ENERGY PATHS; REACTION CHANNELS; REACTION MECHANISM; SINGLE-POINT ENERGY; STAGNATION POINTS; STATISTICAL THERMODYNAMICS; TRANSITION STATE; TRANSITION STATE STRUCTURE; TRANSITION STATE THEORIES; VIBRATIONAL ANALYSIS;

NITRATION; NITROGEN COMPOUNDS; OPTIMIZATION; REACTION RATES; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 79952800662     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22517     Document Type: Article

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