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Quantum Chemical Calculations of the Structure,Property and Stability of Penta-coordinated Carbonium Ions Derived from Normal Butane
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作者 Tao Haiqiao Long Jun +3 位作者 Zhou Han Xie Chaogang Dai Zhenyu Wei Xiaoli 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2009年第2期27-30,共4页
The structure and energy of the carbonium ions formed upon protonation of butane were studied by the DFT methods. Four stable structures are identified for the protonated form of n-butane, the energy increases in the ... The structure and energy of the carbonium ions formed upon protonation of butane were studied by the DFT methods. Four stable structures are identified for the protonated form of n-butane, the energy increases in the following order: C2HC3〈C1HC2〈C2HH〈C1HH, and the stability decreases in the following order C2HC3〉C1HC2〉C2HH〉C1HH. The stability of the penta-coordinated carbonium ions may be explained by the electron distribution in the three-center-two-electron bonds. The delocalization of the penta-coordinated carbonium ion CHC with three-center-two-electron bonds on positive charges was stronger than that of the penta-coordinated earbonium ion CHH with three-center-two-electron bonds and its stability was higher than that of the penta-coordinated carbonium ion CHH with three-center-two-electron bonds. 展开更多
关键词 N-BUTANE penta-coordinated carbonium ions STRUCTURE quantum chemical calculation
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Cooperative catalytic effects between the penta-coordinated Al and Al_(2)O_(3)in Al_(2)O_(3)-AlPO_(4)for aldol condensation of methyl acetate with formaldehyde to methyl acrylate
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作者 Zhenyu Wu Zengxi Li Chunshan Li 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2022年第12期172-183,共12页
The bare amorphous Al_(2)O_(3)-AlPO_(4)and Cs/Al_(2)O_(3)-AlPO_(4)catalysts were developed for the aldol condensation of methyl acetate with formaldehyde to methyl acrylate.The structure and property of catalyst were ... The bare amorphous Al_(2)O_(3)-AlPO_(4)and Cs/Al_(2)O_(3)-AlPO_(4)catalysts were developed for the aldol condensation of methyl acetate with formaldehyde to methyl acrylate.The structure and property of catalyst were characterized by XRD,XPS,BET,Pyridine-IR,FT-IR,^(27)Al-MASNMR,NH_(3)-/CO_(2)-TPD and SEM.The correlation between structural features and acid-base properties was established,and the loading effect of the cesium species was investigated.Due to cooperative catalytic effects between the penta-coordinated Al and Al_(2)O_(3),the weak-Ⅱacid and medium acid site densities and the product selectivity were improved.While the basic site densities of these catalysts were almost in proportion to the conversion of methyl acetate.The loaded Cs could form new basic sites and change the distribution of acid sites which further enhance the catalytic performance.As a result,the 10Cs/8AlP was proved to be an optimal catalyst with the yield and selectivity of 21.2%and 85%for methyl acrylate respectively.During the reaction,a deactivation behavior was observed on 10Cs/8AlP catalyst due to the carbon deposition,however,it could be regenerated by thermal treatment in the air atmosphere at 400℃. 展开更多
关键词 Methyl acrylate(MA) Aldol condensation Al_(2)O_(3)-AlPO_(4) penta-coordinated aluminum Cooperative effects
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Synthesis and Crystal Structure of a New Penta-coordinated Cu(Ⅱ) Complex:Cu(C_(17)H_(13)F_3O_3)_2·C_5H_5N
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作者 范玲 汪敦佳 王国宏 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第8期967-970,共4页
A new copper(II) complex 3, Cu(C17H13F3O3)2·C5H5N, has been synthesized and characterized by single-crystal X-ray diffraction. It crystallizes in monoclinic, space group C2/c with a = 17.8511(7), b = 17.413... A new copper(II) complex 3, Cu(C17H13F3O3)2·C5H5N, has been synthesized and characterized by single-crystal X-ray diffraction. It crystallizes in monoclinic, space group C2/c with a = 17.8511(7), b = 17.4136(7), c = 13.9425(7) A, β = 124.4830(10)°, V = 3572.5(3) A^3, Z = 4, C39H29CuF6NO6, Mr = 785.17,/7(000) = 1604, T = 292(2) K, Dc = 1.460 g/cm^3 and p = 0.691 mm^-1. The structure was refined to R = 0.0477 and wR = 0.1110 for 2935 observed reflections with I 〉 2σ(I). For the title compound, X-ray analysis reveals that the copper(II) is penta-coordinated by four oxygen atoms from the corresponding 1-(4-(benzyloxy)phenyl)-4,4,4-trifluorobutane-1,3-dione ligands and one nitrogen atom of pyridine, forming a distorted square pyramidal geometry. It is found that the trifluoromethyl group, F(1)/F(1'), F(2)/F(2') and F(3)/F(3')), is disordered over two orientations in an approximate 3:1 ratio. 展开更多
关键词 1 3-dione penta-coordinated Cu(II) complex SYNTHESIS crystal structure
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(31)~P NMR and ESI-MS Studies on Some Intermediates of the Peptide Coupling Reagents Triphenyl-chlorophosphoranes 被引量:1
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作者 GuoTANG GuiJiZHOU +1 位作者 FengNI LiMingHU 《Chinese Chemical Letters》 SCIE CAS CSCD 2005年第3期385-388,共4页
The intermediates of the Appel coupling reagents were studied in acetonitrile, dimethoxyethane and dioxane by P NMR, C NMR spectrum and ESI-MS. In dioxane a new high 31 13 coordinated phosphorous compound with P NMR s... The intermediates of the Appel coupling reagents were studied in acetonitrile, dimethoxyethane and dioxane by P NMR, C NMR spectrum and ESI-MS. In dioxane a new high 31 13 coordinated phosphorous compound with P NMR shift at -39 ppm was observed. The ESI-MS 31 showed that it could be a penta-coordinated phosphorous compound containing dioxane. The carboxyl activated intermediates were also studied in three solvents. 展开更多
关键词 TRIPHENYLPHOSPHINE HEXACHLOROETHANE (31)~PNMR ESI-MS penta-coordinated phosphorous compound.
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Intermolecular Phosphoryl Transfer Between Serine and Histidine Residues
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作者 YuQianSU MingYuNIU ShuXiaCAO JianChenZHANG YuFenZHAO 《Chinese Chemical Letters》 SCIE CAS CSCD 2004年第11期1289-1291,共3页
A novel intermolecular phosphoryl transfer from O-trimethylsilyl-N-(O, O-diisopropyl) phosphoryl serine trimethylsilyl ester to N, Nbis(trimethylsilyl) histidine trimethylsilyl ester was studied through electrospray i... A novel intermolecular phosphoryl transfer from O-trimethylsilyl-N-(O, O-diisopropyl) phosphoryl serine trimethylsilyl ester to N, Nbis(trimethylsilyl) histidine trimethylsilyl ester was studied through electrospray ionization mass spectrometry (ESI-MS). It was proposed that the transfer reaction went through penta-coordinated phosphorus intermediate. 展开更多
关键词 Intermolecular phosphoryl transfer penta-coordinated phosphorus ESI-MS.
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Penta-coordinated phosphorus structure analysis on kinases
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作者 LI Wu MA Yuan ZHAO Yufen 《Science China Chemistry》 SCIE EI CAS 2004年第5期420-427,共8页
In this paper, based on the known crystal structures of Square Pyramid (SP) and Trigonal Bipyramid (TBP) penta-coordinated phosphorus compounds containing amino acid side chains, such as amino, carboxyl, hydroxyl or t... In this paper, based on the known crystal structures of Square Pyramid (SP) and Trigonal Bipyramid (TBP) penta-coordinated phosphorus compounds containing amino acid side chains, such as amino, carboxyl, hydroxyl or thiol, a software designed to survey the P(5)-Structure of phosphorylated proteins. By this software, it was found that 382 of 398 phos- phorus-related kinases (96%) from current PDB could go through the penta-coordinated phos- phorus transition state or intermediate. For example, in protein 1HE8, amino group in Lysine16 was within 3.58 ?from the phosphorus atom, and a potential TBP structure consisting GNP2 and NZ could be overlapped with an authentic TBP with an RMSD value of 0.71 ?. 展开更多
关键词 penta-coordinated PHOSPHORUS structures kinases.
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Penta-coordinate phosphorous compounds and biochemistry
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作者 林长学 韩波 +4 位作者 赵玉芬 万荣 李艳梅 冯亚兵 成昌梅 《Science China Chemistry》 SCIE EI CAS 2002年第4期337-348,共12页
The relationship between penta-coordinate phosphorus compounds and biochemistry is briefly reviewed. Some interesting phenomena such as peptide formation, ester formation, ester exchange on phosphorus and N to O migra... The relationship between penta-coordinate phosphorus compounds and biochemistry is briefly reviewed. Some interesting phenomena such as peptide formation, ester formation, ester exchange on phosphorus and N to O migration occur at room temperature when the amino group of amino acid is associated with phosphoryl group. Serine or threonine in conjugate of nucleo-side-amino acid could recognize different nucleobases. N-phosphoryl Histine and Ser-His dipep-tide could cleavage nucleic acid, protein and ester in neutral medium. It is found that the above phenomena all undergo penta-coordinate intermediate of phosphorus atom, which is proposed as the key factor to determine their activities. 展开更多
关键词 penta-coordinate phosphorus compounds BIOCHEMISTRY NUCLEOTIDE amino acid origin of life
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Ligand Exchange Between Penta-Coordinated Phosphoryl Serine and Histidine Compounds
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作者 曹书霞 牛明玉 +3 位作者 苏玉倩 廖新成 卢奎 赵玉芬 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2003年第12期1647-1651,共5页
With the assistance of HPLC-ESI-MS/MS,the self-assembly products of serine and histidine penta-coordinated phosphorus compound were separated and identified. The expectative product was seryl-histidine dipeptide,but i... With the assistance of HPLC-ESI-MS/MS,the self-assembly products of serine and histidine penta-coordinated phosphorus compound were separated and identified. The expectative product was seryl-histidine dipeptide,but it was found that there was almost equimolar amount of histidyl-histidine dipeptide as well as seryl-histidine dipeptide. The mechanism was speculated that there was ligand exchange between penta-coordinated phosphoryl serine and histidine in the reaction process. As a result,two types of dipeptide were produced. 展开更多
关键词 seryl-histidine dipeptide histidyl-histidine dipeptide penta-coordinated phosphorus compound HPLC-ESI-MS/MS
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Penta-Coordinate Phosphorus Intermediates Analysis on Phospho-related Proteins
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作者 李武 麻远 赵玉芬 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2005年第9期1264-1266,共3页
In this paper, based on known crystal structures of square pyramid (SP) and trigonal bipyramid (TBP) penta coordinated phosphorus compounds containing amino acid side chains, such as amino, carboxyl, hydroxyl or t... In this paper, based on known crystal structures of square pyramid (SP) and trigonal bipyramid (TBP) penta coordinated phosphorus compounds containing amino acid side chains, such as amino, carboxyl, hydroxyl or thiol, a software for survey the P(5)-structure of phosphorylated proteins was derived. By this software, it was found that 382 of 398 phosphorus related kinases (96%) from current PDB could go through the penta-coordinated phosphorus transition state or intermediate. 展开更多
关键词 penta-coordinate phosphorus intermediate square pyramid trigonal pyramid
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Phosphorus-doped iron-nitrogen-carbon catalyst with pentacoordinated single atom sites for efficient oxygen reduction
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作者 Lili Fan Xiaofei Wei +7 位作者 Xuting Li Zhanning Liu Mengfei Li Shuo Liu Zixi Kang Fangna Dai Xiaoqing Lu Daofeng Sun 《Nano Research》 SCIE EI CSCD 2023年第2期1810-1819,共10页
Single-atomic Fe-N4 is the well-acknowledged active site in iron-nitrogen-carbon(Fe-N-C)material for oxygen reduction reaction(ORR).The adjusting of the electronic distribution of Fe-N4 is promising for further enhanc... Single-atomic Fe-N4 is the well-acknowledged active site in iron-nitrogen-carbon(Fe-N-C)material for oxygen reduction reaction(ORR).The adjusting of the electronic distribution of Fe-N4 is promising for further enhancing the performance of the Fe-N-C catalyst.Herein,a phosphorus(P)-doped Fe-N-C catalyst with penta-coordinated single atom sites(FeNPC)is reported for efficient oxygen reduction.Fe K-edge X-ray absorption spectroscopy(XAS)verifies the coordination environment of single Fe atom,while density functional theory(DFT)calculations reveal that the penta-coordination and neighboring doped P atoms can simultaneously change the electronic distribution of Fe-N_(4)and its adsorption strength of key intermediates,reducing the reactionfree energy of the potential-limiting step.Electrochemical tests validate the remarkable intrinsic ORR activity of FeNPC in alkaline media(a half-wave potential(E_(1/2))of 0.904 V vs.reversible hydrogen electrode(RHE)and limited current density(JL)of 6.23 mA·cm^(−2))and an enhanced ORR performance in neutral(E_(1/2)=0.751 V,J_(L)=5.27 mA·cm^(−2))and acidic media(E_(1/2)=0.735 V,JL=5.82 mA·cm^(−2))with excellent stability,highlighting the benefits of optimizing the local environment of singleatomic Fe-N4. 展开更多
关键词 Fe-N-C Fe-N4 penta-coordination oxygen reduction reaction P-DOPING
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