Predicting the origin of selectivity in NHC-catalyzed ring opening of formylcyclopropane: a theoretical investigation

2021 ◽  
Author(s):  
Yang Wang ◽  
Yan Qiao ◽  
Yu Lan ◽  
Donghui Wei
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Ring Opening ◽  
Density Functional ◽  
Functional Theory

Using density functional theory, we investigated the origin of selectivity in the N-heterocyclic carbene (NHC)-catalyzed transformation of formylcyclopropane with an alkylidene oxindole.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

A Density Functional Theory Study on the Ring-Opening Polymerization of D-Lactide Catalyzed by a Bifunctional-Thiourea Catalyst

2009 ◽  
Vol 62 (2) ◽  
pp. 157 ◽  
Author(s):  
Rong-Xiu Zhu ◽  
Ruo-Xi Wang ◽  
Dong-Ju Zhang ◽  
Cheng-Bu Liu
Keyword(s):  
Density Functional Theory ◽  
Ring Opening ◽  
Density Functional ◽  
Population Analysis ◽  
Density Functional Theory Calculations ◽  
Ring Opening Polymerization ◽  
Acyl Transfer ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Elimination Pathway

The thiourea-catalyzed methanolysis of d-lactide, a model system for the initiation and propagation of the organocatalyzed ring-opening polymerization (ROP) of lactide, has been studied by performing density functional theory calculations. Both the catalyzed and uncatalyzed reactions are explored along two possible pathways: one involves the stepwise addition–elimination pathway and the other is related to the concerted pathway. It is found that the reaction without the presence of the catalyst is difficult because the barrier involved is as high as 176 kJ mol–1. With the aid of a thiourea catalyst, the barrier is reduced to 88 kJ mol–1 with a preference for the stepwise addition–elimination mechanism over the concerted one. The role of the catalyst has been rationalized by analyzing the frontier molecular orbital interactions between the catalyst and substrates and by performing natural population analysis. Finally, another mechanism involving acyl transfer is discussed for the thiourea-catalyzed ROP.

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation

2017 ◽  
Vol 5 (30) ◽  
pp. 7510-7520 ◽  
Author(s):  
Ling-Jun He ◽  
Wei Wei ◽  
Jie Chen ◽  
Ran Jia ◽  
Jian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Organic Dyes ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Overall Performance

A series of D–[De–π–A]n (n = 1, 2, 3) organic dyes have been theoretically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches.

The Bioreductive Alkylation of DNA by Kalafungin: A Theoretical Investigation

2012 ◽  
Vol 65 (4) ◽  
pp. 402 ◽  
Author(s):  
Paul A. Hume ◽  
Margaret A. Brimble ◽  
Jóhannes Reynisson
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Electron Reduction

The thermochemical cascades for the bioreductive alkylation of DNA by kalafungin were calculated using density functional theory (DFT). Guanine (G) was used as a model nucleotide. According to the calculations both one- and two-electron reduction of kalafungin is possible in vivo. Furthermore, a clear pathway was found for both mono- and bis-alkylations of G with the former favoured. Alkylation at C-8 position of G is considerably more exothermic than on the N2-exocyclic amine. In the absence of experimentally identified adduct structures of kalafungin, the results presented here support the idea that this compound readily forms covalent bonds with DNA resulting in pro-mutagenic lesions.

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