New appronches were applied to improve the molecular connectivity indices m^X^τ. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel conn...New appronches were applied to improve the molecular connectivity indices m^X^τ. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Strncture-Property Relationship （ QSPR ） analysis.展开更多
The metal-to-insulator transition(MIT) as usually achieved in 3d-orbital transitional metal(TM) compounds opens up a new paradigm in correlated electronics via triggering abrupt variations in their transportation prop...The metal-to-insulator transition(MIT) as usually achieved in 3d-orbital transitional metal(TM) compounds opens up a new paradigm in correlated electronics via triggering abrupt variations in their transportation properties.Compared to such 3d-orbital TM compounds,the MIT within the platinum group(Pg) element compounds based on the 4d-and 5d-orbital configurations is more complicated,owing to their elevation in the spinorbit coupling and meanwhile weakened intra-atomic Coulomb repulsions.This brings in a new freedom to regulate the balance in their metallic or semiconductive orbital configurations,while their MIT properties can be potentially combined with their spintronic properties to enable new electronic applications.Herein,we review the electronic transport and MIT behaviors within the existing family of Pg-containing compounds,particularly those showing first-order MIT behaviors that can be useful in correlated electronics.It is also hoped that summarizing the presently reported Pg-containing MIT compounds will lead to the discovery of more new material families and/or new mechanisms associated with the Pg-containing compounds showing MIT properties.展开更多
Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） me...Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） method at the B3LYP/6-31G＊ level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantum- chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds.展开更多
This paper reports a new method for oxidizing the α-methyl or α-methylene groups in carbonyl compounds into 1,2-dicarbonyl compounds by ammonium chlorochromate(ACC).
The space group of PrCo_(12)B_6,compound has been determined using the convergent beam elec- tron diffraction method.The space group is found to be R3m.
Two novel polymers （NJ-1 and N J-2） were synthesized by chemically modified a hypercrosslinked polymer NJ-0 with dimethylamine and trimethylamine, respectively. The comparison of the adsorption properties of the thr...Two novel polymers （NJ-1 and N J-2） were synthesized by chemically modified a hypercrosslinked polymer NJ-0 with dimethylamine and trimethylamine, respectively. The comparison of the adsorption properties of the three polymers toward phenol, resorcin and phloroglucin was made. The study focused on the static equilibrium adsorption behaviors and the adsorption thermodynamics. Freundlich equation was found to fit the adsorption results well. The effect of amino groups introduced onto the surface of the resin and the structure of phenolic compounds on the adsorption were also studied. The hydrogen-bonding interaction and electrostatic interaction could happen between the amino groups and the adsorbates. The adsorption impetus increased as quantity of hydroxyl groups increased, but the adsorption capacity decreased due to the drop of the matching degree of the aperture of resins and the diameter of adsorbate molecules.展开更多
Two new cage compounds,4-trinitroethyl-10-nitro-2,6,8,12-tetraacetylhexaazaisowurtzitane（3） and 4-trinitroethyl- 2,6,8,10,12-pentanitrohexaazaisowurtzitane（4）,containing trinitromethyl group were synthesized by a ...Two new cage compounds,4-trinitroethyl-10-nitro-2,6,8,12-tetraacetylhexaazaisowurtzitane（3） and 4-trinitroethyl- 2,6,8,10,12-pentanitrohexaazaisowurtzitane（4）,containing trinitromethyl group were synthesized by a novel method,and their structures were confirmed by IR,;H NMR,MS and single crystal X-ray.DSC result shows that compound 4 has surprising thermal stability and could be a potential energetic compound.展开更多
Adsorption kinetics of the interaction between Pt, Pd and Rh(defined here as platinum group elements, PGEs)ions and macromolecular organic compounds(MOCs,>10 kDa), including humic acid, carrageenan and bovine serum...Adsorption kinetics of the interaction between Pt, Pd and Rh(defined here as platinum group elements, PGEs)ions and macromolecular organic compounds(MOCs,>10 kDa), including humic acid, carrageenan and bovine serum albumin, and different cutoff fractions of natural organic matter(>1 kDa and >3 kDa) obtained from seawater using centrifugal ultrafiltration devices were investigated. For a given element, all the adsorption kinetics did not reach equilibrium except the interaction between Pt and >1 kDa cutoff, and between Pd and humic acid.For all the tested MOCs, the adsorption kinetics could be divided into two stages, a rapid adsorption process in the first 8 h and the desorption stage after the first 8 h until the equilibrium. The change trend of partition coefficient(log10Kd) values with experiment time was consistent with that of the kinetic curves. However, in the interaction between PGE ions and natural dissolved organic matter(NDOM), an obvious difference in the change trends of log10Kd and kinetic curves was observed. It indicated that the partition behavior of PGE ions interacting with NDOM in seawater was a combined effect of different organic constituents. The adsorption and log10Kd of PGEs in the >1 kDa NDOM fraction were higher and more stable than those in the >3 kDa NDOM fraction. The results also indicated that the 1–3 kDa NDOM may dominate the interaction between PGEs ions and NDOM. Moreover, no kinetic model could perfectly simulate the adsorption process. It indicated that the colloidal struction and morphology of MOCs or NDOM in seawater might be inhomogeneous. Hence, the interaction between PGE ions and organic matter in seawater was a complicated process and needs further research.展开更多
基金Funded bythe Natural Science andthe Education Office Founda-tion of Hubei Province(No.2005ABA016 and 2004Q002)
文摘New appronches were applied to improve the molecular connectivity indices m^X^τ. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Strncture-Property Relationship （ QSPR ） analysis.
基金financially supported by the National Key Research and Development Program of China (No.2021YFA0718900)the National Natural Science Foundation of China (Nos.62074014 and 52073090)the support by Xiao Mi scholar project。
文摘The metal-to-insulator transition(MIT) as usually achieved in 3d-orbital transitional metal(TM) compounds opens up a new paradigm in correlated electronics via triggering abrupt variations in their transportation properties.Compared to such 3d-orbital TM compounds,the MIT within the platinum group(Pg) element compounds based on the 4d-and 5d-orbital configurations is more complicated,owing to their elevation in the spinorbit coupling and meanwhile weakened intra-atomic Coulomb repulsions.This brings in a new freedom to regulate the balance in their metallic or semiconductive orbital configurations,while their MIT properties can be potentially combined with their spintronic properties to enable new electronic applications.Herein,we review the electronic transport and MIT behaviors within the existing family of Pg-containing compounds,particularly those showing first-order MIT behaviors that can be useful in correlated electronics.It is also hoped that summarizing the presently reported Pg-containing MIT compounds will lead to the discovery of more new material families and/or new mechanisms associated with the Pg-containing compounds showing MIT properties.
基金talents in University (NCET-04-0649) the Natural Science Foundation of Shandong Province (Y2006B07,Z2006B01)
文摘Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） method at the B3LYP/6-31G＊ level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantum- chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds.
基金The Project Supported by National Science Foundation of China.
文摘This paper reports a new method for oxidizing the α-methyl or α-methylene groups in carbonyl compounds into 1,2-dicarbonyl compounds by ammonium chlorochromate(ACC).
文摘The space group of PrCo_(12)B_6,compound has been determined using the convergent beam elec- tron diffraction method.The space group is found to be R3m.
基金Project supported by the National Natural Science Foundation of China (No. 50578073)the Natural Science Foundation of Jiangsu Province, China (No. 2004088)the Major Projects of Environment Protection Office of Jiangsu Province, China (No. 2004001).
文摘Two novel polymers （NJ-1 and N J-2） were synthesized by chemically modified a hypercrosslinked polymer NJ-0 with dimethylamine and trimethylamine, respectively. The comparison of the adsorption properties of the three polymers toward phenol, resorcin and phloroglucin was made. The study focused on the static equilibrium adsorption behaviors and the adsorption thermodynamics. Freundlich equation was found to fit the adsorption results well. The effect of amino groups introduced onto the surface of the resin and the structure of phenolic compounds on the adsorption were also studied. The hydrogen-bonding interaction and electrostatic interaction could happen between the amino groups and the adsorbates. The adsorption impetus increased as quantity of hydroxyl groups increased, but the adsorption capacity decreased due to the drop of the matching degree of the aperture of resins and the diameter of adsorbate molecules.
基金the National Natural Science Foundation of China(No.20772011)the Basic Research Foundation of Beijing Institute of Technology(No.3090050320906) for financial support for this work.
文摘Two new cage compounds,4-trinitroethyl-10-nitro-2,6,8,12-tetraacetylhexaazaisowurtzitane（3） and 4-trinitroethyl- 2,6,8,10,12-pentanitrohexaazaisowurtzitane（4）,containing trinitromethyl group were synthesized by a novel method,and their structures were confirmed by IR,;H NMR,MS and single crystal X-ray.DSC result shows that compound 4 has surprising thermal stability and could be a potential energetic compound.
基金The National Natural Science Foundation of China under contract No.41376083the Strategic Priority Research Program of the Chinese Academy of Sciences under contract No.XDA23050303
文摘Adsorption kinetics of the interaction between Pt, Pd and Rh(defined here as platinum group elements, PGEs)ions and macromolecular organic compounds(MOCs,>10 kDa), including humic acid, carrageenan and bovine serum albumin, and different cutoff fractions of natural organic matter(>1 kDa and >3 kDa) obtained from seawater using centrifugal ultrafiltration devices were investigated. For a given element, all the adsorption kinetics did not reach equilibrium except the interaction between Pt and >1 kDa cutoff, and between Pd and humic acid.For all the tested MOCs, the adsorption kinetics could be divided into two stages, a rapid adsorption process in the first 8 h and the desorption stage after the first 8 h until the equilibrium. The change trend of partition coefficient(log10Kd) values with experiment time was consistent with that of the kinetic curves. However, in the interaction between PGE ions and natural dissolved organic matter(NDOM), an obvious difference in the change trends of log10Kd and kinetic curves was observed. It indicated that the partition behavior of PGE ions interacting with NDOM in seawater was a combined effect of different organic constituents. The adsorption and log10Kd of PGEs in the >1 kDa NDOM fraction were higher and more stable than those in the >3 kDa NDOM fraction. The results also indicated that the 1–3 kDa NDOM may dominate the interaction between PGEs ions and NDOM. Moreover, no kinetic model could perfectly simulate the adsorption process. It indicated that the colloidal struction and morphology of MOCs or NDOM in seawater might be inhomogeneous. Hence, the interaction between PGE ions and organic matter in seawater was a complicated process and needs further research.
