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Electronic and dynamic DFT studies on the substituent effects of aminoalcohol stabilizers in sol–gel ZnO precursor
Author(s) -
GómezNúñez Alberto,
AlonsoGil Santiago,
López Concepción,
Vilà Anna
Publication year - 2016
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201532885
Subject(s) - substituent , zinc , density functional theory , thermal stability , chemistry , ligand (biochemistry) , electronic effect , photodegradation , photochemistry , computational chemistry , materials science , organic chemistry , catalysis , photocatalysis , biochemistry , receptor
Eight ethanolamine‐core‐like stabilizers of zinc acetate dihydrate (ZAD) are compared by means of density functional theory simulations (Gaussian optimizations and Car–Parrinello molecular dynamics). HOMO and LUMO are described and located, suggesting that photodegradation implies Zn reduction. Substituent effects on the thermal and optical degradation of the precursor formed by the aminoalcohols with ZAD are described. The Zn‐ligand systems are analyzed in detail, and molecular dynamics allows to establish the classification of the aminoalcohols according to the stability of the ZnN bond. Unless the amount of nitrogen is well controlled, nitrogen‐based additives should be avoided as ZAD stabilizers in the synthesis of pure ZnO.