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1,5-bisallenes_and_alkynes_2+2+2 DOI: 10.19061/iochem-bd-4-46
This dataset derived results are published in:
Manuscript title: Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes
Journal: ACS Catal.
1st-Gen DOI: 10.19061/iochem-bd-4-92
No other publication derived
2019_Rh_Bisallene_Ene
A novel methodology to transform bisallenes into a variety of polycyclic derivatives employing rhodium(I) catalysis has been developed. This transformation encompasses an intramolecular Rh-catalyzed cycloisomerization of bisallenes 1 to deliver a reactive cycloheptadiene, which concomitantly undergoes a regioselective [4 + 2] cycloaddition with alkenes. A complete mechanistic study of this transformation has been undertaken including DFT calculations. Overall, the methodology presented here constitutes a new and straightforward entry to polycyclic dihydroazepine and dihydrooxepine derivatives employing catalytic methods.
This dataset derived results are published in:
Manuscript title: A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles
Journal: Org. Lett.
2nd-Gen DOI: 10.19061/iochem-bd-4-93
No other publication derived
3rd-Gen DOI: 10.19061/iochem-bd-4-94
No other publication derived
4-tBuPhC5OH DOI: 10.19061/iochem-bd-4-63
This dataset derived results are published in:
Manuscript title: Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes
Journal: Chem. Commun.
DOI: 10.1039/D3CC03780K
Allene-yne-nitrile
In this study, we present a comprehensive mechanistic investigation utilizing DFT calculations to elucidate the mechanism of the [RhCl(PPh3)3]-catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates.
This dataset derived results are published in:
Manuscript title: Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates
DOI: 10.1039/D4QO00378K
allenyne_ma
No other publication derived
Beta-_and_Gamma-NLO_sets DOI: 10.19061/iochem-bd-4-44
No other publication derived
Beta_and_Gamma_NLO_sets DOI: 10.19061/iochem-bd-4-45
No other publication derived
Beta_and_Gamma_NLO_sets_dipole_oriented DOI: 10.19061/iochem-bd-4-53
No other publication derived
Betti_Cavitand DOI: 10.19061/iochem-bd-4-48
This dataset derived results are published in:
Manuscript title: Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand
Journal: Org. Lett.
BISALLENE
No other publication derived
BISALLENE_FULLERENE DOI: 10.19061/iochem-bd-4-23
No other publication derived
BISALLENE_FULLERENE
No other publication derived
BISALLENE_FULLERENES DOI: 10.19061/iochem-bd-4-24
No other publication derived
C60_ACET
This dataset derived results are published in:
Manuscript title: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst
Journal: Chem. Eur. J.
C60ACET
No other publication derived
c60_allenyne
No other publication derived
C60_OPENCAGE
This dataset derived results are published in:
Manuscript title: Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study.
Journal: Chem. Eur. J.
c66h36 DOI: 10.19061/iochem-bd-4-81
No other publication derived
c66h36_bzr DOI: 10.19061/iochem-bd-4-82
No other publication derived
C68_DIELS DOI: 10.19061/iochem-bd-4-9
This dataset derived results are published in:
Manuscript title: Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State
Journal: J. Org. Chem.
c70_diyne DOI: 10.19061/iochem-bd-4-67
No other publication derived
Calix5arene_Cavitand
No other publication derived
catacondensed_isomers DOI: 10.19061/iochem-bd-4-89
No other publication derived
ConfiMet_MSCA-IF-2020
No other publication derived
Conformers DOI: 10.19061/iochem-bd-4-26
This dataset derived results are published in:
Manuscript title: Comprehensive Characterization of the Self-Folding Cavitand Dynamics
Journal: Chem. Eur. J.
CT-FDB DOI: 10.19061/iochem-bd-4-47
No other publication derived
Cyclic_pi-Conjugated_Carbenes_and_Heteroelement_Analogues DOI: 10.19061/iochem-bd-4-84
This dataset supports our study on the nature of the lowest excited states in heteroaromatic systems. We analyze a range of three-, five-, and six-membered heterocycles using quantum chemical calculations to determine whether their first vertical excitation is of n,π⁎ or π,π⁎ character. Particular focus is given to how ring size, heteroatom electronegativity, valence angles, and π-electron count influence this assignment. The data include geometries, energies, and electronic structure analyses for diverse heterocycles, including carbenes and nonbenzenoid systems. This work contributes to systematizing the excited-state aromaticity/antiaromaticity trends in heteroaromatics and informs future photochemical design.
This dataset derived results are published in:
Manuscript title: Towards A Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic pi-Conjugated Carbenes and Heteroelement Analogues
Journal: J. Org. Chem.
dhi
No other publication derived
dhi_dimers
No other publication derived
dhi_dimers
No other publication derived
dhi_dimers_pub DOI: 10.19061/iochem-bd-4-34
This dataset derived results are published in:
Manuscript title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models
Journal: Angew. Chem. Int. Ed.
Double_Aromaticity DOI: 10.19061/iochem-bd-4-43
This dataset derived results are published in:
Manuscript title: In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives
Journal: J. Phys. Org. Chem.
DOI: 10.1002/poc.4447
Ferryl_shift DOI: 10.19061/iochem-bd-4-41
This dataset derived results are published in:
Manuscript title: Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity
Journal: Angew. Chem. Int. Ed.
Flexible_Cavitand
This dataset derived results are published in:
Manuscript title: A flexible self-folding receptor for coronene
Journal: Chem. Sci.
DOI: 10.1039/C9SC03158H
Gaussian
No other publication derived
Gaussian2019
No other publication derived
hbtp_ox
No other publication derived
Hexaamidodiol_catalysis DOI: 10.19061/iochem-bd-4-88
This dataset derived results are published in:
Manuscript title: Terpene cyclization catalysis with a functional cavitand: driving selectivity through precise molecular recognition
Journal: Org. Chem. Front.
DOI: 10.1039/D5QO00922G
iochembd DOI: 10.19061/iochem-bd-4-91
No other publication derived
IRS-DA DOI: 10.19061/iochem-bd-4-62
No other publication derived
IRS-DA_XB DOI: 10.19061/iochem-bd-4-61
No other publication derived
Masked_nitrene DOI: 10.19061/iochem-bd-4-29
No other publication derived
Mercury_chelate_complexes DOI: 10.19061/iochem-bd-4-54
No other publication derived
Mn DOI: 10.19061/iochem-bd-4-42
This dataset derived results are published in:
Manuscript title: Carboxylic Acid Directed γ-Lactonization of Unactivated Primary C–H Bonds Catalyzed by Mn Complexes: Application to Stereoselective Natural Product Diversification
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.2c08620
ND_2020
No other publication derived
Ni_fluoroethoxylation
No other publication derived
nitrile-yne-allene DOI: 10.19061/iochem-bd-4-64
No other publication derived
nπ*_states_of_heteroaromatics DOI: 10.19061/iochem-bd-4-51
No other publication derived
OEEF_catalysis DOI: 10.19061/iochem-bd-4-31
This dataset derived results are published in:
Manuscript title: Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
Journal: ACS Catal.
OKIE DOI: 10.19061/iochem-bd-4-36
No other publication derived
PKR DOI: 10.19061/iochem-bd-4-66
This dataset derived results are published in:
Manuscript title: The Intermolecular Pauson-Khand Reaction: Applications, Challenges and Opportunities
Journal: Adv. Synth. Catal.
protected_IQ_general_paper
No other publication derived
protected_IQ_general_paper
No other publication derived
protected_IQ-Me_general_paper DOI: 10.19061/iochem-bd-4-49
No other publication derived
RATIONAL-DESIGN DOI: 10.19061/iochem-bd-4-95
No other publication derived
Reaction_Mechanism DOI: 10.19061/iochem-bd-4-30
This dataset derived results are published in:
Manuscript title: A Rh(I)-Catalyzed Cascade Cyclization of 1,5-Bisallenes and Alkynes for the Formation of cis-3,4-Arylvinyl Pyrrolidines and Cyclopentanes
Journal: Adv. Synth. Catal.
REBEK
No other publication derived
Self-folding_Cavitand DOI: 10.19061/iochem-bd-4-40
No other publication derived
Shortcut_to_highly_fluorescent_perylene_derivatives DOI: 10.19061/iochem-bd-4-87
This dataset derived results are published in:
Manuscript title: Shortcut to Highly Fluorescent Perylene Derivatives: From Fluoranthene Fissure‐Coupling to Late‐Stage Aromatic Extension
Stepwise_vs_concerted_Diels-Alder DOI: 10.19061/iochem-bd-4-37
This dataset derived results are published in:
Manuscript title: Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes
Journal: J. Org. Chem.
(SUB)PHTHALOCYANINE_AROMATICITY DOI: 10.19061/iochem-bd-4-71
No other publication derived
Titanium_PDA DOI: 10.19061/iochem-bd-4-52
No other publication derived
XB_dye-perfluorohaloarene_Gas DOI: 10.19061/iochem-bd-4-39
No other publication derived
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Recent Submissions
| Date: | 2025-10-27T12:24:35.109271+01:00 |
| Title: | i |
| Author: | Artigas, Albert |
| Keywords: | Allenes Rhodium Cycloaddition |
| Date: | 2025-10-27T12:24:34.828118+01:00 |
| Title: | ii_tfa_2 |
| Author: | Artigas, Albert |
| Keywords: | Allenes Rhodium Cycloaddition |
| Date: | 2025-10-27T12:24:34.976658+01:00 |
| Title: | i_tfa_2 |
| Author: | Artigas, Albert |
| Keywords: | Allenes Rhodium Cycloaddition |
| Date: | 2025-10-27T12:24:35.342615+01:00 |
| Title: | rh_1a |
| Author: | Artigas, Albert |
| Keywords: | Allenes Rhodium Cycloaddition |
| Date: | 2025-10-27T12:24:34.636351+01:00 |
| Title: | ts_2 |
| Author: | Artigas, Albert |
| Keywords: | Allenes Rhodium Cycloaddition |
