12 Result(s)
within
Ataualpa A. C. Braga
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Article
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects
The combined use of transition metal-catalyzed C–H activation with aryne annulation reactions has emerged as an important strategy in organic synthesis. In this study, the mechanisms of the palladium(II)-catal...
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Article
Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour
The current research was aimed to examine the NLO properties of novel benzodithiophene-based donor–acceptor (D-A)-type compounds (BDTD1–BDTD8) via structural modulation of reference compound (BDTR). Optimizati...
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Article
Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study
In current study, secondary ketamine derivatives (1–6) were synthesized through refluxing of 2-acetyl naphthalene, substituted phenyl and benzyl thiosemicarbazides solutions in ethanol. Different spectroscopic pr...
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Article
Open AccessInfluence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study
Fullerene free organic chromophores are widely utilized to improve the efficacy of photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) via end-capped redistribution of donor moie...
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Article
A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Current research has focused on utilization of non-fullerene based organic materials for the advancement of nonlinear optical (NLO) based technology. The reference compound (DTPSR1) was used in tailoring process ...
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Article
Open AccessFirst theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores
Now a days, researchers are constantly doing efforts to upgrade the performance of solar based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech optoelectronic application...
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Article
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach
The reaction mechanisms of carbon dioxide and cyclohexene oxide copolymerization catalyzed by four different zinc(II)-magnesium(II) (labeled as M1-M2) catalysts were computationally studied using density funct...
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Article
Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations
A quantum-chemical study based on the Kohn–Sham density functional theory (DFT) has been performed in order to investigate the asymmetric Heck–Matsuda (HM) reactions involving a chiral N,N ligand pyrimidine-oxazo...
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Article
Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated \(\hbox {CO}_2\) to CO conversion
The transformation of \(\hbox {CO}_2\) CO 2 ...
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Article
DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction
A new bimolecular pathway for a model aza-MBH reaction is presented and then explored in more details by DFT/M06-2X calculations. For this bimolecular pathway, explicit formic acid was considered in the rate-dete...
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Chapter and Conference Paper
Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes
The application of modern density functional theory techniques to the computational study of palladium-catalyzed C-C formation reactions has led to a better mechanistic understanding of these processes of fund...
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Article
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
Conformational diversity is an often neglected aspect in computational studies of transition metal complexes, even when relatively large systems are involved. The importance of conformational searches is illus...
