Aggregation-induced phosphorescent emission enhancement (AIPEE) Re(I) complexes: Synthesize, photophysical and theoretical simulations

Wei, Qingyun; Dai, Yunfei; Chen, Cong; Shi, Lingfei; Si, Zhenjun; Wan, Yuchun; Zuo, Qiting; Han, Donglai; Duan, Qian

doi:10.1016/j.molstruc.2018.06.058

Cited by 13 publications

(6 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…All structures were optimized at the B3LYP‐D3 [ 34‐36 ] /BSI level (BSI designates the basis set combination of LanL2DZ [ 37‐39 ] for Rh atom and 6‐31G(d,p) for main group elements) in the gas phase. Harmonic vibrational frequencies were also calculated at the same level of theory to identify all stationary points as minima (zero imaginary frequencies) or transition states (one imaginary frequency).…”

Section: Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Computational study on the Rh‐catalyzed chemodivergent oxidative annulation of benzamides and enynes

Zhang

Zhu

et al. 2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The mechanisms of Cp*Rh(OAc)2‐catalyzed coupling reaction of N‐methoxybenzamide with alkyl‐terminated enyne have been investigated using density functional theory (DFT) calculations. With the addition of NaOAc, the product transforms from lactam P1 in reaction A to iminolactone P2 in reaction B due to the formed stable OAc− coordinated intermediate. The electronic effect accounts for the observed chemooselectivity in reaction B.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

“…All structures were optimized at the B3LYP-D3 [34][35][36] /BSI level (BSI designates the basis set combination of LanL2DZ [37][38][39] for Rh atom and 6-31G(d,p) for main group elements) in the gas phase. Harmonic vibrational frequencies were also calculated at the same level of theory to…”

Section: Computational Detailsmentioning

confidence: 99%

Computational study on the Rh‐catalyzed chemodivergent oxidative annulation of benzamides and enynes

Zhang

Zhu

et al. 2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…All structures were optimized at the B3LYP [13][14][15] /BSI level (BSI designates the basis set combination of LanL2DZ [16][17][18] for Rh atom, and 6-31G(d,p) for main group elements) in the gas phase. Harmonic vibrational frequencies were also calculated at the same level of theory to identify all stationary points as minima (zero imaginary frequencies) or transition states (one imaginary frequency).…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical study on the Rh-catalyzed C−C activation of cyclopropanol to construct diketone or monoketone

Liu

Wang

Ren

2020

Preprint

View full text Add to dashboard Cite

The mechanisms of CC activation of 1-Benzylcyclopropan-1-ol to produce 1,6-diketone have been investigated by density functional theory (DFT) calculations. The catalyst [Cp*RhCl 2 ] 2 and additive Ag 2 CO 3 play an important role in controlling the selectivity. By employing [Cp*RhCl 2 ] 2 as catalyst and Ag 2 CO 3 as additive, the product is 1,6-diketone, whereas the β-hydride elimination product could not be obtained. The product would become monoketone in the absence of [Cp*RhCl 2 ] 2. In addition, the combination of catalyst [Cp*RhCl 2 ] 2 and additive AgOAc would also lead to monoketone. The observed selectivity could be attributed to the electronic effect.

show abstract

“…All structures were optimized at the B3LYP [13][14][15] /BSI level (BSI designates the basis set combination of LanL2DZ [16][17][18] for Rh atom and 6-31G stationary points as minima (zero imaginary frequencies) or transition states (one imaginary frequency). Intrinsic coordinate reaction [19][20][21] calculations were carried out to examine the connectivity of a transition state with its backward and forward minima when necessary.…”

Section: Computational Detailsmentioning

confidence: 99%

“…All structures were optimized at the B3LYP [ 13–15 ] /BSI level (BSI designates the basis set combination of LanL2DZ [ 16–18 ] for Rh atom and 6‐31G(d,p) for main‐group elements) in the gas phase. Harmonic vibrational frequencies were also calculated at the same level of theory to identify all stationary points as minima (zero imaginary frequencies) or transition states (one imaginary frequency).…”

Section: Computational Detailsmentioning

confidence: 99%

Computational study on the Rh‐catalyzed CC activation of cyclopropanol to construct diketone or monoketone

Liu

Wang

Ren

2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The mechanisms of C C activation of 1-benzylcyclopropan-1-ol to produce 1,6-diketone have been investigated by density functional theory calculations. The catalyst [Cp*RhCl 2 ] 2 and additive Ag 2 CO 3 play an important role in controlling the selectivity. By using [Cp*RhCl 2 ] 2 as the catalyst and Ag 2 CO 3 as the additive, the product is 1,6-diketone, whereas the β-hydride elimination product could not be obtained. The product would become monoketone in the absence of [Cp*RhCl 2 ] 2. In addition, the combination of catalyst [Cp*RhCl 2 ] 2 and additive AgOAc would also lead to monoketone. The observed selectivity could be attributed to the electronic effect.

show abstract

Aggregation-induced phosphorescent emission enhancement (AIPEE) Re(I) complexes: Synthesize, photophysical and theoretical simulations

Cited by 13 publications

References 26 publications

Computational study on the Rh‐catalyzed chemodivergent oxidative annulation of benzamides and enynes

Computational study on the Rh‐catalyzed chemodivergent oxidative annulation of benzamides and enynes

Theoretical study on the Rh-catalyzed C−C activation of cyclopropanol to construct diketone or monoketone

Computational study on the Rh‐catalyzed CC activation of cyclopropanol to construct diketone or monoketone

Contact Info

Product

Resources

About