2011
DOI: 10.1016/j.jmgm.2010.12.006
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Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: Long range orbital coupling via porphyrin core

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Cited by 31 publications
(19 citation statements)
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“…The electron density difference between ground and excited states is the linear combination of various electron transition models. Also for the reason of time efficiency, only the electron transition models with the configuration larger than 2.0% are taken into account . The electron density difference map is plotted using the isovalue of 2.0 × 10 −4 e/au 3 .…”
Section: Methodology Validity and Computational Detailsmentioning
confidence: 99%
“…The electron density difference between ground and excited states is the linear combination of various electron transition models. Also for the reason of time efficiency, only the electron transition models with the configuration larger than 2.0% are taken into account . The electron density difference map is plotted using the isovalue of 2.0 × 10 −4 e/au 3 .…”
Section: Methodology Validity and Computational Detailsmentioning
confidence: 99%
“…[2][3][4][5][6][7] Despite the extensive experimental research for a series of sandwich-type bis(tetrapyrrole) rare earth multidecker complexes, 1,2 theoretical studies have been focused mainly on the monomeric tetrapyrrole derivatives. [8][9][10][11][12][13][14][15][16][17] Recently, the neutral and protonated staggered bis(phthalocyaninato) lanthanum/yttrium double-decker complexes were investigated at the levels of B3LYP/LanL2DZ and VWN-B-P/TZP. [18][19][20][21] However, there seems to be no theoretical investigation at a high level to systematically study the reduced, neutral, and oxidized forms of bis(phthalocyaninato) rare earth doubledecker complexes.…”
Section: Introductionmentioning
confidence: 99%
“…According to the current research results, the generalized gradient approximation (GGA) functional BP86 with the basis set 6-31+g(d, p) can make the computational results fit the experimental data well. [57][58][59][60][61][62] Synthesis General procedure for synthesis of 1. To a degassed solution of dipyrromethane (146.2 mg, 1 mmol), methyl 4-formylbenzoate (82.1 mg, 0.5 mmol), and aromatic aldehyde (0.5 mmol) in CH 2 Cl 2 (100 ml) was added F 3 CCOOH (0.6 mmol, 44 ml).…”
Section: Dft Calculation Methodsmentioning
confidence: 99%