Lecture Note on Quantum-Chemical Mechanism and Synthesis of Selected Compounds

2014 ◽  
pp. 25-37
Author(s):  
V Babkin ◽  
V Dmitriev ◽  
G Savin ◽  
E Titova ◽  
G Zaikov
Keyword(s):  
Quantum Chemical ◽  
Lecture Note ◽  
Chemical Mechanism

PHOSPHONIC ACID MONOLAYERS FOR CORROSION PROTECTION OF COPPER: EQCM AND EIS INVESTIGATIONS

2019 ◽  
Vol 27 (06) ◽  
pp. 1950166
Author(s):  
AYSEL YURT ◽  
ESRA SOLMAZ
Keyword(s):  
Molecular Structure ◽  
Corrosion Protection ◽  
Phosphonic Acid ◽  
Quantum Chemical ◽  
Electrochemical Impedance ◽  
Film Formation ◽  
Copper Surface ◽  
Chemical Mechanism ◽  
Frequency Change ◽  
Phosphonic Acids

Preparation, characterization and application of protective phosphonic acid monolayers formed by 1-Aminohexyl phosphonic acid (AHP), 1,4-butanediphosphonic acid (BDPA), 1-amino-1,3-dimethylbutyl phosphonic acid (ADBP) on copper surface as anticorrosive self-assembled molecular monolayers (SAMs) have been investigated by atomic force microscopy (AFM) analysis, electrochemical impedance spectroscopy (EIS) and in situ electrochemical quartz crystal microbalance (EQCM) techniques. Film formation and growth were monitored by EQCM and the step-by-step construction of monolayer was investigated through measurement of the frequency change, which corresponds to mass change due to the adsorption of molecules. Observed increase in electrode mass suggests that SAMs formed on copper surface by the adsorption of phosphonic acids. Results clearly demonstrate that adsorbed amounts of phosphonic acids were strongly influenced by immersion time and molecular structure. Quantum chemical calculations were performed by semi-empirical PM6 method, in order to explain the relationship between molecular structure and adsorption mechanism. Quantum chemical parameters of phosphonic acids propound that adsorption of molecules on copper surface has a chemical mechanism. Corrosion protection ability of SAMs against the acidic corrosion of copper has been evaluated in 0.1[Formula: see text]M H2SO4 solution. It was found that phosphonic acid SAMs act as protective barrier and the protection efficiencies increased in the following order: [Formula: see text].

A quantum chemical mechanism for the water-initiated decomposition of silica

2003 ◽  
Vol 27 (1-2) ◽  
pp. 102-108 ◽  
Author(s):  
Janet E. Del Bene ◽  
Keith Runge ◽  
Rodney J. Bartlett
Keyword(s):  
Quantum Chemical ◽  
Chemical Mechanism

Quantum Chemical Mechanism of Heterogeneous Reaction between Trichlorosilane and Adsorbed Water

2003 ◽  
Vol 42 (Part 1, No. 7A) ◽  
pp. 4540-4541 ◽  
Author(s):  
Toshiki Makita ◽  
Koichi Nakamura ◽  
Akitomo Tachibana ◽  
Hiroshi Masusaki ◽  
Koh Matsumoto ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Heterogeneous Reaction ◽  
Adsorbed Water ◽  
Chemical Mechanism

Novel physico-chemical mechanism of the mutagenic tautomerisation of the Watson–Crick-like A·G and C·T DNA base mispairs: a quantum-chemical picture

RSC Advances ◽  
2015 ◽  
Vol 5 (81) ◽  
pp. 66318-66333 ◽  
Author(s):  
Ol’ha O. Brovarets’ ◽  
Dmytro M. Hovorun
Keyword(s):  
Quantum Chemical ◽  
Chemical Mechanism ◽  
Replication Errors ◽  
Dna Base ◽  
Physico Chemical

Novel routes for the mutagenic tautomerisation of the long A·G and short C·T Watson–Crick DNA base mispairs via sequential DPT are reported, pursuing the goal of an estimation of their contribution into spontaneous point replication errors in DNA.

Quantum chemical mechanism of oxidation of the hydrogen-terminated Si surface by oxygen anion

2000 ◽  
Vol 159-160 ◽  
pp. 392-397 ◽  
Author(s):  
Ken Sakata ◽  
Takahiro Sato ◽  
Koichi Nakamura ◽  
Atsushi Osamura ◽  
Akitomo Tachibana
Keyword(s):  
Quantum Chemical ◽  
Chemical Mechanism ◽  
Oxygen Anion ◽  
Mechanism Of Oxidation
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