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Use of molecular modeling to predict ligand efficiency in thermal stabilizers
Author(s) -
Burchill Michael T.,
LesteLasserre Pierre
Publication year - 1995
Publication title -
journal of vinyl and additive technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.295
H-Index - 35
eISSN - 1548-0585
pISSN - 1083-5601
DOI - 10.1002/vnl.730010411
Subject(s) - heteroatom , tin , molecule , yield (engineering) , materials science , thermal stability , molecular model , molecular dynamics , ligand (biochemistry) , thermal , computational chemistry , stabilizer (aeronautics) , stability (learning theory) , chemical physics , thermodynamics , chemistry , organic chemistry , computer science , composite material , physics , metallurgy , mechanical engineering , engineering , ring (chemistry) , biochemistry , receptor , machine learning
Molecular modeling software is employed to correlate the thermal stability of an organotin molecule in PVC and molecular structure. Synthesizing model organotin compounds, measuring dynamic properties in PVC, and calculating structural and electronic properties yield an empirical relationship between the stabilizing ability of the tin molecule and electron density of the heteroatom.