Matches in SemOpenAlex for { <https://semopenalex.org/work/W3189790727> ?p ?o ?g. }
- W3189790727 endingPage "117136" @default.
- W3189790727 startingPage "117136" @default.
- W3189790727 abstract "The inhibitory behavior of indole and some of its derivatives and their conformers against copper corrosion was studied by density functional theory (DFT) and molecular dynamics simulations. The calculated reactivity parameters based on the values of EHOMO, ELUMO, energy gap (ΔEgap), hardness (η), softness (σ), electronegativity (χ), electrophilicity (ω), Fukui indices (fk), fraction of electron transferred (ΔN) and back-donation of electrons (ΔEback-d) between the inhibitors and the copper surface have been scrutinized. DFT-molecular dynamics simulations have been used to investigate the adsorption mechanism for neutral and deprotonated forms of inhibitors. It was established that the carbonyl and carboxylic groups of the indole derivatives have a great effect on the inhibition efficiency. The results of molecular reactivity indicate that the inhibition efficiency is ranked as follows: indole < IND3-C2 < IND3-C1 < IND5-C1 < IND2-C2 < IND2-C1 < IND5-C2 < isatin. Neutral inhibitors physisorb to the copper surface except for isatin, which is chemisorbed due to its higher binding energy and its increased amount of charge transfer. The deprotonated inhibitors are chemisorbed on Cu(1 1 1) surface by establishing strong covalent CuN bonds, as supported by charge density difference analysis." @default.
- W3189790727 created "2021-08-16" @default.
- W3189790727 creator A5000162118 @default.
- W3189790727 creator A5011407508 @default.
- W3189790727 creator A5022417094 @default.
- W3189790727 creator A5050948809 @default.
- W3189790727 creator A5062816488 @default.
- W3189790727 date "2021-10-01" @default.
- W3189790727 modified "2023-10-11" @default.
- W3189790727 title "Quantum chemical exploration on the inhibition performance of indole and some of its derivatives against copper corrosion" @default.
- W3189790727 cites W1005476206 @default.
- W3189790727 cites W148538624 @default.
- W3189790727 cites W1966269593 @default.
- W3189790727 cites W1967091152 @default.
- W3189790727 cites W1968269032 @default.
- W3189790727 cites W1969918352 @default.
- W3189790727 cites W1974467085 @default.
- W3189790727 cites W1975814744 @default.
- W3189790727 cites W1976923176 @default.
- W3189790727 cites W1979836173 @default.
- W3189790727 cites W1981368803 @default.
- W3189790727 cites W1983121117 @default.
- W3189790727 cites W1986342122 @default.
- W3189790727 cites W1988091937 @default.
- W3189790727 cites W1988902612 @default.
- W3189790727 cites W1989036387 @default.
- W3189790727 cites W1993383767 @default.
- W3189790727 cites W1994941357 @default.
- W3189790727 cites W1994972518 @default.
- W3189790727 cites W2000500972 @default.
- W3189790727 cites W2002540786 @default.
- W3189790727 cites W2003371377 @default.
- W3189790727 cites W2011215428 @default.
- W3189790727 cites W2015212363 @default.
- W3189790727 cites W2015485749 @default.
- W3189790727 cites W2017643783 @default.
- W3189790727 cites W2019281751 @default.
- W3189790727 cites W2023271753 @default.
- W3189790727 cites W2028046413 @default.
- W3189790727 cites W2036113194 @default.
- W3189790727 cites W2039626632 @default.
- W3189790727 cites W2040838742 @default.
- W3189790727 cites W2042611666 @default.
- W3189790727 cites W2044591029 @default.
- W3189790727 cites W2044592615 @default.
- W3189790727 cites W2045429189 @default.
- W3189790727 cites W2045778002 @default.
- W3189790727 cites W2046060326 @default.
- W3189790727 cites W2048032720 @default.
- W3189790727 cites W2048410944 @default.
- W3189790727 cites W2060932961 @default.
- W3189790727 cites W2062852634 @default.
- W3189790727 cites W2063698130 @default.
- W3189790727 cites W2065285164 @default.
- W3189790727 cites W2065651066 @default.
- W3189790727 cites W2070027500 @default.
- W3189790727 cites W2073914084 @default.
- W3189790727 cites W2075021895 @default.
- W3189790727 cites W2077510801 @default.
- W3189790727 cites W2078584844 @default.
- W3189790727 cites W2079935930 @default.
- W3189790727 cites W2083469020 @default.
- W3189790727 cites W2083845185 @default.
- W3189790727 cites W2087585288 @default.
- W3189790727 cites W2091135029 @default.
- W3189790727 cites W2095474273 @default.
- W3189790727 cites W2116919923 @default.
- W3189790727 cites W2120145199 @default.
- W3189790727 cites W2121237359 @default.
- W3189790727 cites W2130546768 @default.
- W3189790727 cites W2132525235 @default.
- W3189790727 cites W2143981217 @default.
- W3189790727 cites W2148284063 @default.
- W3189790727 cites W2149669555 @default.
- W3189790727 cites W2150195378 @default.
- W3189790727 cites W2154050850 @default.
- W3189790727 cites W2159069189 @default.
- W3189790727 cites W2171128566 @default.
- W3189790727 cites W2176051696 @default.
- W3189790727 cites W2281522811 @default.
- W3189790727 cites W2314794418 @default.
- W3189790727 cites W2319475670 @default.
- W3189790727 cites W2518970867 @default.
- W3189790727 cites W2565677901 @default.
- W3189790727 cites W2572390939 @default.
- W3189790727 cites W2587395077 @default.
- W3189790727 cites W2745346982 @default.
- W3189790727 cites W2799575121 @default.
- W3189790727 cites W2803862078 @default.
- W3189790727 cites W2904023644 @default.
- W3189790727 cites W2939838143 @default.
- W3189790727 cites W2950284814 @default.
- W3189790727 cites W2952853804 @default.
- W3189790727 cites W2954971871 @default.
- W3189790727 cites W2969409708 @default.
- W3189790727 cites W2972484391 @default.
- W3189790727 cites W2986173462 @default.
- W3189790727 cites W2988177818 @default.