Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating

2011 ◽  
Vol 221 ◽  
pp. 180-183 ◽  
Author(s):  
Jian Li ◽  
Xun Zhang Yu ◽  
Kai Zhang
Keyword(s):  
Bisphenol A ◽  
Density Function ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Ring Opening Reaction ◽  
Calculation Results ◽  
Opening Process

The ring-opening reaction between bisphenol A and epichlorohydrin was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometry structures of bisphenol A and epichlorohydrin and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-opening process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the energy reduced by 64.37726kJ/mol during the ring-opening process. The product was confirmed to be thermodynamically stable.

Analysis of the Ring-Closing of Chloride Polyether Polyol by the Method of Quantum Chemical Calculating

2010 ◽  
Vol 160-162 ◽  
pp. 630-633
Author(s):  
Jian Li ◽  
Xun Zhang Yu ◽  
Kai Zhang
Keyword(s):  
Total Energy ◽  
Density Function ◽  
Quantum Chemical ◽  
Function Theory ◽  
Transition States ◽  
Dft Method ◽  
Density Function Theory ◽  
Calculation Results ◽  
Polyether Polyol ◽  
Oxygen Bond

The ring-closing reaction of chloride polyether polyol was calculated by Gaussian03 software. The Density Function Theory (DFT) method were employed to study the geometry structures of chloride polyether polyol and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-closing process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the ring-closing of chloride polyether polyol had two transition states: hydrogen transferring and the formation of new carbon-oxygen bond. The total energy of reactants was -1459.99627a.u and product is -1460.31170 a.u. The energy of the system was reduced by 175.47621kJ/mol. The ring-closing of chloride polyether polyol was exothermic and stable in thermodynamics.

Quantum Chemical Calculation of Maleic Anhydride Ring-Opening Reaction

2009 ◽  
Vol 79-82 ◽  
pp. 1193-1196 ◽  
Author(s):  
Ming Zhang ◽  
Zhi Xiong Huang ◽  
Yan Qin
Keyword(s):  
Maleic Anhydride ◽  
Anionic Polymerization ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Epoxide Ring ◽  
Chemical Calculation ◽  
Ring Opening Reaction ◽  
Alcohol Water

The reaction of maleic anhydride ring-opening was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometries of maleic anhydride and ethanol on the base of B3LYP/6-31G in the paper. The transitional states(Ts1,Ts2) of maleic anhydride ring-opening reaction were found by TS method and were proved by IRC calculation. The results showed that from the reactant to product, the energy reduced about 129.25337kJ/mol,The computation results showed that the reaction was exothermic and matched up well with experiment. Nowadays the MAH multipolymers were studied extensively.Because of C=C double bond has double substitutions and the great Spatial steric hindrance, MAH was always regarded as representative that couldn’t carry out homopolymerization[1,2]. Much attention has been paid to MAH polymerization(Homopolymerization[4] and Copolymerization[5-15])gradually Long and his colleagues[3] published papers on MAH homopolymerization in 1963. The related reports have been increased since MAH multipolymer was found to possess anti-tumor and biological activity[16]. According to the polymerization mechanism，epoxide ring-opening esterification were divided into three kinds: cationic polymerization, anionic polymerization and coordination polymerization.The saturated polyesters were prepared through maleic anhydride and alkene oxide reaction, generally using anionic polymerization initiated by hydroxyl compound such as alcohol, water and carboxylic acid. maleic anhydride ring-opening reaction initiated by alcohol(Eq. 1) was discussed in this paper.

Quantum Chemical Calculation of Propylene Oxide Ring-Opening Esterification

2010 ◽  
Vol 150-151 ◽  
pp. 1254-1257
Author(s):  
Ming Zhang ◽  
Wen Chao Huang ◽  
Yan Qin ◽  
Zhi Xiong Huang
Keyword(s):  
Maleic Anhydride ◽  
Propylene Oxide ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Chemical Calculation ◽  
Oxide Ring ◽  
Computation Result

The reaction of Propylene oxide(PO) ring-opening esterification was calculated by Gaussian03. The Density Function Theory (DFT) method was employed to study the geometries of PO and Maleic anhydride(MAH) reaction product obtained with the ethanol induced on the base of B3LYP/6-31G in the paper. The transitional states(Ts1,Ts2) of PO ring-opening esterification were found by TS method and were proved by IRC calculation. The results showed that from the reactant to product, the energy reduced about 799.07093 kJ/mol, The computation result showed that the reaction was exothermic.

Silylene Reaction with Acetylene: Elucidating the Mechanism by Theoretical Identification of a New Intermediate

2011 ◽  
Vol 36 (4) ◽  
pp. 323-328
Author(s):  
Yiling Bei ◽  
Qingyang Liu
Keyword(s):  
Kinetic Analysis ◽  
Density Function ◽  
Room Temperature ◽  
Function Theory ◽  
Reaction Pathway ◽  
Dft Method ◽  
Density Function Theory

The reaction of silylene with acetylene was observed by the density function theory (DFT) method at the 6 - 311 g (d,p) level. A new reaction pathway has been identified involving the tetra-conjugated: SiH2CH==CHH2Si:. Thermodynamic and kinetic analysis confirms the reaction to be spontaneous at room temperature. The new intermediate proposed in this work offers a resolution of the conundrum of the silylene/acetylene reaction.

Effect of Al, Ti and Cr Doping on Vanadium Dioxide (VO2) Analyzed by Density Function Theory (DFT) Method

2020 ◽  
Vol 20 (3) ◽  
pp. 1651-1659 ◽  
Author(s):  
Hongmei Zhu ◽  
Zhengjie Zhang ◽  
Xuchuan Jiang
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Density Function ◽  
Vanadium Dioxide ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Atomic Scale ◽  
Elemental Doping ◽  
Cr Doping

Density function theory (DFT) method was developed and applied for fundamentally understanding the doping effect of various metals (Al, Ti and Cr) on vanadium dioxide (VO2). The substitution doping of Al, Ti and Cr in VO2 could lead to significant changes in electronic structure, band gap and optical property. Different from physical experiments, the DFT method could be utilized for fundamental understandings at an atomic scale. It was found via DFT calculations that: (i) Al doping caused a slightly distorted octahedron in monoclinic VO2(M), and narrowed the band gap of VO2(M) due to the upward shift of the valence band (VB), while Cr doping narrowed the band gap because of the downward shift of the conduction band (CB); (ii) Ti doping slightly widened the band gap of VO2(M); and (iii) the optical reflectivity of VO2(M) decreased after substitution doping low-valent metals (e.g., Al). This study will be beneficial for designing and controlling elemental doping to obtain metal oxide nanocomposites with unique band gap and electronic structure for thermochromic energy saving applications.

scholarly journals The Interaction between Graphene and Oxygen Atom

Open Physics ◽  
2016 ◽  
Vol 14 (1) ◽  
pp. 690-694 ◽  
Author(s):  
Yifan Hao ◽  
Xuejun Zhao ◽  
Xuedan Song ◽  
Hongjiang Li ◽  
Xiaobing Zhu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Atom ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Function ◽  
Energy Surface ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Basis Set

AbstractBased on the density function theory (DFT) method, the interaction between the graphene and oxygen atom is simulated by the B3LYP functional with the 6-31G basis set. Due to the symmetry of graphene (C54H18, D6h), a representative patch is put forward to represent the whole graphene to simplify the description. The representative patch on the surface is considered to gain the potential energy surface (PES). By the calculation of the PES, four possible stable isomers of the C54H18-O radical can be obtained. Meanwhile, the structures and energies of the four possible stable isomers, are further investigated thermodynamically, kinetically, and chemically. According to the transition states, the possible reaction mechanism between the graphene and oxygen atom is given.

scholarly journals Synthesis and Characterisation of Copper(II) Complexes with Tridentate NNO Functionalized Ligand: Density Function Theory Study, DNA Binding Mechanism, Optical Properties, and Biological Application

2014 ◽  
Vol 2014 ◽  
pp. 1-13 ◽  
Author(s):  
Madhumita Hazra ◽  
Tanushree Dolai ◽  
Akhil Pandey ◽  
Subrata Kumar Dey ◽  
Animesh Patra
Keyword(s):  
Density Function ◽  
Antimicrobial Agents ◽  
Function Theory ◽  
Free Ligand ◽  
Fluorescence Emission ◽  
Building Blocks ◽  
Density Function Theory ◽  
Calf Thymus Dna ◽  
Spectroscopic Techniques ◽  
Calf Thymus

The photo physical properties of two mononuclear pentacoordinated copper(II) complexes formulated as [Cu(L)(Cl)(H2O)] (1) and [Cu(L)(Br)(H2O)] (2)HL = (1-[(3-methyl-pyridine-2-ylimino)-methyl]-naphthalen-2-ol) were synthesized and characterized by elemental, physicochemical, and spectroscopic methods. The density function theory calculations are used to investigate the electronic structures and the electronic properties of ligand and complex. The interactions of copper(II) complexes towards calf thymus DNA were examined with the help of absorption, viscosity, and fluorescence spectroscopic techniques at pH 7.40. All spectroscopy's result indicates that complexes show good binding activity to calf thymus DNA through groove binding. The optical absorption and fluorescence emission properties of microwires were characterized by fluorescence microscope. From a spectroscopic viewpoint, all compounds strongly emit green light in the solid state. The microscopy investigation suggested that microwires exhibited optical waveguide behaviour which are applicable as fluorescent nanomaterials and can be used as building blocks for miniaturized photonic devices. Antibacterial study reveals that complexes are better antimicrobial agents than free Schiff base due to bacterial cell penetration by chelation. Moreover, the antioxidant study of the ligand and complexes is evaluated by using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free-radical assays, which demonstrate that the complexes are of higher antioxidant activity than free ligand.

exo- and endo-Complexes of Fe(0) with Carbon Allotropic Modifications on the Example of Fullerene С60: a Density Function Theory Study

2021 ◽  
Vol 91 (5) ◽  
pp. 828-834
Author(s):  
K. V. Zaitsev ◽  
A. Yu. Oprunenko ◽  
I. P. Gloriozov ◽  
M. S. Nechaev ◽  
Yu. F. Oprunenko ◽  
...  
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Allotropic Modifications
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