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On the Use of AMl and PM3 Methods on Energetic Compounds
Author(s) -
De Paz JoseLuis G.,
Ciller Juan
Publication year - 1993
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.19930180107
Subject(s) - mndo , lone pair , standard enthalpy of formation , computational chemistry , group (periodic table) , chemistry , gas phase , thermodynamics , materials science , organic chemistry , physics , molecule
Stewart's new semi‐empirical method MNDO‐PM3 (PM3) is compared with the well known Dewar's AMl method in the study of nitrosubstituted compounds, and some energetic materials. PM3 method shows better performances than the AMl one. Adjacent lone pair/lone pair repulsion are better described at PM3 level and the known systematic correction of about −9 kcal/mol for each C‐NO 2 group of the AMl method becomes +3.5 kcal/mol at PM3 level. PM3 results for N‐NO 2 containing compounds are directly comparable with experimental gas phase data.