2017
DOI: 10.1016/j.jelechem.2017.01.024
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Electrochemical studies of ferrocene and maleimide containing alternating copolymers

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Cited by 1 publication
(4 citation statements)
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“…DFT calculations were performed using the GAMESS software package 23 . In our studies, a trimer model of the polymer was used, as the predicted electronic properties showed reasonable convergence when compared to the dimer model 22,24 . The initial geometry of the polymer was created from optimized ferrocene and imidazole fragments.…”
Section: Methodsmentioning
confidence: 99%
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“…DFT calculations were performed using the GAMESS software package 23 . In our studies, a trimer model of the polymer was used, as the predicted electronic properties showed reasonable convergence when compared to the dimer model 22,24 . The initial geometry of the polymer was created from optimized ferrocene and imidazole fragments.…”
Section: Methodsmentioning
confidence: 99%
“…23 In our studies, a trimer model of the polymer was used, as the predicted electronic properties showed reasonable convergence when compared to the dimer model. 22,24 The initial geometry of the polymer was created from optimized ferrocene and imidazole fragments. The geometry was then optimized at the B3LYP level of theory using the 6-31G* + SBK mixed basis set that utilizes effective core potential on the Fe atom and the 6-31G* double zeta Pople type basis set on all other atoms.…”
Section: Molecular Modelingmentioning
confidence: 99%
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