Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.

doi:10.1016/j.chemphys.2018.03.018

Cited by 8 publications

(1 citation statement)

References 48 publications

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“…To understand the electron density distributions in BZ1‐BZ4 dyes, DFT calculations were performed at B3LYP/6‐311G basis set by using Gaussian 09 suite of program [43]. The optimized structures for BZ1‐BZ4 dyes are given in supplementary information (Figure S1).…”

Section: Resultsmentioning

confidence: 99%

New metal free organic dyes incorporating heterocyclic Benzofuran core as conjugated spacer: Synthesis, Opto‐electrochemical, DFT and DSSC studies

Mashraqui

Chilekar

Mestri

et al. 2022

Journal of Heterocyclic Chem

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Synthesis of a series of new organic photosensitizers, designated as BZ1-BZ4, was achieved by incorporating benzofuran core as π-spacer, triphenylamine (TPA) and 4-methoxy triphenylamine (4-MeO-TPA) as donors and cyanoacrylic acid (CAA) and rhodanine-3-acetic acid (RAA) as acceptor/anchoring groups. Structurally, dyes BZ1 and BZ2 carry TPA and 4-MeO-TPA as donors, respectively, whereas CAA constitutes as a common acceptor. On the other hand, BZ3 and BZ4 incorporate TPA and 4-MeO-TPA as donors, respectively, and RAA serves as a common acceptor. Key steps to access BZ1-BZ4 involved Wittig olefination, reduction of cyano groups to aldehyde, and finally Knoevenagel condensation. In UV-visible spectra, dyes BZ1-BZ4 exhibited intramolecular charge transfer (ICT)

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Section: Resultsmentioning

confidence: 99%

New metal free organic dyes incorporating heterocyclic Benzofuran core as conjugated spacer: Synthesis, Opto‐electrochemical, DFT and DSSC studies

Mashraqui

Chilekar

Mestri

et al. 2022

Journal of Heterocyclic Chem

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Origin and turnaround of enantioselectivity in a chiral organocatalysed Diels‐Alder reaction: A mechanistic study

Maliekal

Gulvi

Karnik

et al. 2020

J of Physical Organic Chem

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The present work comprises exploring the efficacies of the chiral organocatalysts employed in the classic Diels‐Alder reaction between anthrone and maleimide in generating an enantioselective product. The complete mechanism of the reaction has been figured out by performing the electronic structure calculations at the density functional theory (DFT) level. Our calculations suggest that the reaction commences with the abstraction of acidic proton of anthrone instigated by organocatalysts, (S)‐(‐)‐N‐(methyl‐2′‐pyridyl)‐2‐(α‐hydroxyethyl)benzimidazole[Pyr‐HEB]and (S)‐(‐)‐N‐(methyl‐1′‐benzotriazolyl)‐2‐(α‐hydroxyethyl)benzimidazole[Btz‐HEB]. Subsequently, N‐methyl maleimide interacts with the nucleophilic carbon of anthrone in a stepwise pathway, either from left‐hand side or right‐hand side, resulting in the generation of an enantioselective chiral product. A unique feature in the above reaction was thatPyr‐HEBandBtz‐HEBfavoured the formation of SS‐product and RR‐product, respectively, with high enantioselectivity. The turnaround of enantioselectivity upon changing the catalyst has been attributed to the noncovalent interaction and steric orientation in the molecule during the intermediate reaction steps. An estimated value of degree of enantioselectivity, for both the catalysts, was obtained in accordance with the experimental findings.

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Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions

2022

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Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

Cited by 8 publications

References 48 publications

New metal free organic dyes incorporating heterocyclic Benzofuran core as conjugated spacer: Synthesis, Opto‐electrochemical, DFT and DSSC studies

New metal free organic dyes incorporating heterocyclic Benzofuran core as conjugated spacer: Synthesis, Opto‐electrochemical, DFT and DSSC studies

Origin and turnaround of enantioselectivity in a chiral organocatalysed Diels‐Alder reaction: A mechanistic study

Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions

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