Ligand effect on the CuI-catalyzed C–S coupling reaction: A density functional theoretical study

2014 ◽  
Vol 1038 ◽  
pp. 40-48 ◽  
Author(s):  
Lai-Cai Li ◽  
Fang-Fang Sun ◽  
Ran Pang ◽  
De-Yin Wu
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Ligand Effect

Mechanistic insight into the selective cyclization of arylnitrones to indolines via Rh(iii) catalyst: a theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23265-23271 ◽  
Author(s):  
Tao Liu ◽  
Xiao-Wen Zheng ◽  
Ling-Li Han ◽  
Ya-Ping Li ◽  
Shu-Min Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Dft Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

A density functional theory (DFT) study was performed to understand detailed mechanisms for the Rh(iii)-catalyzed coupling reaction of phenylnitrone with diphenylacetylene in different reaction conditions.

scholarly journals Density Functional Theoretical Study on the C-H Coupling Reaction from Ir(III) Complexes

2010 ◽  
Vol 31 (2) ◽  
pp. 500-502 ◽  
Author(s):  
Hyun Cho ◽  
Yong-Jae Lee ◽  
Han-Young Woo ◽  
Sun-Gu Hwang
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction

Catalytic performance of Pdn (n = 1, 2, 3, 4 and 6) clusters supported on TiO2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study

2020 ◽  
Vol 22 (8) ◽  
pp. 4549-4560 ◽  
Author(s):  
Lixia Ling ◽  
Yueting Cao ◽  
Min Han ◽  
Ping Liu ◽  
Riguang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Dimethyl Oxalate

The formation of dimethyl oxalate (DMO) via CO catalytic coupling on a series of catalysts including Pdn (n = 1, 2, 3, 4 and 6) clusters loaded on TiO2-V has been explored by density functional theory (DFT) calculation.

scholarly journals Theoretical Study of Zirconium Isomorphous Substitution into Zeolite Frameworks

Molecules ◽  
2019 ◽  
Vol 24 (24) ◽  
pp. 4466
Author(s):  
Duichun Li ◽  
Bin Xing ◽  
Baojun Wang ◽  
Ruifeng Li
Keyword(s):  
Acid Site ◽  
Density Functional ◽  
Theoretical Study ◽  
Atomic Radius ◽  
Acid Sites ◽  
Isomorphous Substitution ◽  
Dispersion Correction ◽  
Brønsted Acidity ◽  
Functional Theory ◽  
Brönsted Acidity

Systematic periodic density functional theory computations including dispersion correction (DFT-D) were carried out to determine the preferred location site of Zr atoms in sodalite (SOD) and CHA-type topology frameworks, including alumino-phosphate-34 (AlPO-34) and silico-alumino-phosphate-34 (SAPO-34), and to determine the relative stability and Brönsted acidity of Zr-substituted forms of SOD, AlPO-34, and SAPO-34. Mono and multiple Zr atom substitutions were considered. The Zr substitution causes obvious structural distortion because of the larger atomic radius of Zr than that of Si, however, Zr-substituted forms of zeolites are found to be more stable than pristine zeolites. Our results demonstrate that in the most stable configurations, the preferred favorable substitutions of Zr in substituted SOD have Zr located at the neighboring sites of the Al-substituted site. However, in the AlPO-34 and SAPO-34 frameworks, the Zr atoms are more easily distributed in a dispersed form, rather than being centralized. Brönsted acidity of substituted zeolites strongly depends on Zr content. For SOD, substitution of Zr atoms reduces Brönsted acidity. However, for Zr-substituted forms of AlPO-34 and SAPO-34, Brönsted acidity of the Zr-O(H)-Al acid sites are, at first, reduced and, then, the presence of Zr atoms substantially increased Brönsted acidity of the Zr-O(H)-Al acid site. The results in the SAPO-34-Zr indicate that more Zr atoms substantially increase Brönsted acidity of the Si-O(H)-Al acid site. It is suggested that substituted heteroatoms play an important role in regulating and controlling structural stability and Brönsted acidity of zeolites.

Substituent effect on N–H bond dissociation enthalpies of carbamates: a theoretical study

2015 ◽  
Vol 93 (3) ◽  
pp. 279-288 ◽  
Author(s):  
Rupinder preet Kaur ◽  
Damanjit Kaur ◽  
Ritika Sharma
Keyword(s):  
Substituent Effect ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Stabilization Energy ◽  
Isodesmic Reactions ◽  
Bond Dissociation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Orbital Analysis

The present investigation deals with the study of the N–H bond dissociation enthalpies (BDEs) of the Y-substituted (NH2-C(=X)Y-R) and N-substituted ((R)(H)NC(=X)YH) carbamates (X, Y = O, S, Se; R = H, CH3, F, Cl, NH2), which have been evaluated using ab initio and density functional methods. The variations in N−H BDEs of these Y-substituted and N-substituted carbamates as the effect of substituent have been understood in terms of molecule stabilization energy (ME) and radical stabilization energy (RE), which have been calculated using the isodesmic reactions. The natural bond orbital analysis indicated that the electrodelocalization of the lone pairs of heteroatoms in the molecules and radicals affect the ME and RE values depending upon the type and site of substitution (whether N- or Y-). The variations in N−H BDEs depend upon the combined effect of molecule stabilization and radical stabilization by the various substituents.

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