Search
CSV
RISUnderstanding the mechanism, thermodynamic and kinetic features of Kukhtin-Ramirez reaction in carbamate synthesis from carbon dioxide
In this article, thermodynamic and kinetic aspects of Kukhtin-Ramirez reaction of the carbamate formation from carbon dioxide have been investigated in the presence of various phosphorous reagents (PRs), in the gas and ...
Theoretical evaluation of the organocatalytic behavior of the negatively charged carbon atom in a fused five-member ring in carbon dioxide transformation to methanol
In this article, the efficiency of five kinds of the carbon-centered organocatalysts in the CO2 transformation to methanol was investigated. Each organocatalyst has a negatively charged carbon atom in a five-member ring, ...
Phosphorus Ylides as a New Class of Compounds in CO2 Activation: Thermodynamic and Kinetic Studies
Phosphorus ylides (P-ylides) including aliphatic or aromatic chains bonded to phosphorous atom and P-ylides containing –NR2 groups are two kinds of P-ylides that are considered in carbon dioxide activation processes. Based ...
Synthesis of Novel Bis-Benzimidazolyl Podands: A new Chemosensor for Cu2+
Some new compounds based on bis-benzimidazole moieties have been synthesized and characterized by IR and NMR spectroscopies. The ability of 3a in transition metal cation sensing such as Co2+, Ni2+, Zn2+, Mn2+, Fe2+ and ...
Performance studies of CO2 transformation to methanol by zwitterionic indenylammonium derivatives as a new class of carbon-centered organocatalysts
Theoretical studies of carbon-centered organocatalysts for CO2 activation and mechanism studies for its conversion to methanol are the purposes of this research. Three possible pathways are proposed in this study for ...
A Theoretical Study on the Efficiency and Role of Guanidines-based Organic Superbases on Carbon dioxide Utilization in Quinazoline-2,4(1H, 3H)-diones Synthesis
Superbases DBU, DBN, TMG and MTBD are efficient catalysts which have been used in the solvent free conversion of carbon dioxide and 2-aminobenzonitrile to quinazoline-2,4(1H, 3H)-diones. For the final product, four tautomeric ...
Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation
The investigation of thermodynamic and kinetic behavior of the carbon dioxide activation in the presence of the phosphorus ylides (P-ylides) is the main purpose of this study. Different substituents on the carbon atom of ...
Evaluation and understanding the performances of various derivatives of carbonyl-stabilized phosphonium ylides in CO2 transformation to cyclic carbonates
The kinetic and mechanism evaluations of the formation of cyclic carbonates by carbonyl-stabilized
phosphonium ylides as an efficient and new class of organocatalysts are the main purposes of this
research. Recently, ...
Theoretical investigation of the chemoselectivity and synchronously pyrazole ring formation mechanism from ethoxymethylenemalononitrile and hydrazine hydrate in the gas and solvent phases: DFT, meta-GGA studies and NBO analysis
In this work, structural and kinetic aspects of pyrazole (P) ring formation by the reaction of
ethoxymethylenemalononitrile (R1) and hydrazine hydrate (R2) were theoretically studied in the gas and
solvent ...
Stereoelectronic effects: a powerful concept in explaning kinetic and thermodynamic aspects of retro cheletropic reactions
Kinetic and thermodynamic aspects of the retro cheletropic reaction of sulfur dioxide extrusion have been investigated. The interaction of the X-S bond (X=NH, S, O and CH2) and oxygen lone pairs of SO2 showed remarkable ...