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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.

DOI: 10.1021/acscatal.2c05790

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.

DOI: 10.1021/acs.orglett.9b02032

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

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.

DOI: 10.1021/acs.orglett.3c00463

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.

DOI: 10.1002/chem.201702494

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.

DOI: 10.1002/chem.201802298

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.

DOI: 10.1021/acs.joc.9b00921

c70_diyne DOI: 10.19061/iochem-bd-4-67

No other publication derived

Calix5arene_Cavitand

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.

DOI: 10.1002/chem.202100563

CT-FDB DOI: 10.19061/iochem-bd-4-47

No other publication derived

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.

DOI: 10.1002/anie.202106289

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.

DOI: 10.1002/anie.202211361

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

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