A group bond contribution model using artificial neural networks,which had the high ability of nonlinear of prediction,was established to predict the flash points of alkanes.This model contained not only the informati...A group bond contribution model using artificial neural networks,which had the high ability of nonlinear of prediction,was established to predict the flash points of alkanes.This model contained not only the information of group property but also connectivity in molecules.A set of 16 group bonds were used as input parameters of neural networks to study the correlation of molecular structures with flash points of 44 alkanes.The results showed that the predicted flash points were in good agreement with the experi-mental data that the absolute mean absolute error was 6.9 K and the absolute mean relative error was 2.29%,which were superior to those of traditional group contribution methods.The method can be used not only to reveal the quantitative correlation between flash points and molecular structures of alkanes but also to predict the flash points of organic compounds for chemical engineering.展开更多
Introduction There has been a very significarnt resurgence of interest in ab initio valence bond calculations recently. This is because the VB calculation based on nonorthogonal basis can provide intuitive understandi...Introduction There has been a very significarnt resurgence of interest in ab initio valence bond calculations recently. This is because the VB calculation based on nonorthogonal basis can provide intuitive understanding about many very important phenomena in chemistry. However, practical calculation based on nonorthogonal basis is still a great challenge even to deal with a quite small system due to the well-known N! (or展开更多
AlCl3-mediated cleavage of ethereal methyl–oxygen bond in aroylated 2,7-dimethoxynaphthalene compounds proceeds chemospecifically and regioselectively. The ethereal bond at the β(2)-position of 1-monoaroylated 2,7-d...AlCl3-mediated cleavage of ethereal methyl–oxygen bond in aroylated 2,7-dimethoxynaphthalene compounds proceeds chemospecifically and regioselectively. The ethereal bond at the β(2)-position of 1-monoaroylated 2,7-dimethoxynaphthalene is cleaved readily and predominantly against the β(7)-position, whereas scission of β-ethereal bonds of 1,8-diaroylated 2,7-dimethoxynaphthalene hardly undergoes like the non-aroylated mother frame compound of 2,7-dimethoxynaphthalene.展开更多
The title complex Co（DMSO）2（H2O）2（SCN）2 has been prepared and structurally characterized. It crystallizes in monoclinic, space group P21/n with a= 5.1981（9）, b = 11.944（2）, c = 12.646（2） A,β = 98.686（2）...The title complex Co（DMSO）2（H2O）2（SCN）2 has been prepared and structurally characterized. It crystallizes in monoclinic, space group P21/n with a= 5.1981（9）, b = 11.944（2）, c = 12.646（2） A,β = 98.686（2）°, V = 776.2（2） A^3, C6H16CoN2O4S4, Mr = 367.38, Z = 2, De = 1.572 g/cm^3, F（000） = 378 and μ（MoKa） = 1.646 mm^-1. The structure was refined to R= 0.0232 and wR = 0.0645 for 1241 observed reflections with I 〉 2σ（I）. In the title complex, each Co（II） atom is octahedrally coordinated by four O atoms from two DMSO ligands and two water molecules as well as two N atoms from SCN^- ions. The title molecules are connected to each other through intermolecular hydrogen bonds to form a 1-D structure extended by eight-membered Co2O4H2 rings.展开更多
New electron donors with hydroxyl groups were synthesized and characterized spectroscopically. Their redox potentials were determined with cyclic voltammetry, and the comparison with BEDT-TTF [Bis(ethylenedithio)tetra...New electron donors with hydroxyl groups were synthesized and characterized spectroscopically. Their redox potentials were determined with cyclic voltammetry, and the comparison with BEDT-TTF [Bis(ethylenedithio)tetrathiafulvalene] in this aspect was made. These results indicated that the new electron donors had similar electron-donating capabilities as BEDT-TTF.展开更多
Analysis on the space group distribution in 78 substituted phenols re-vealed its unusual high frequencies in groups with non-centrosymmetry or polar axis orhigher symmetry or Z' > 1. Based on the characteristic...Analysis on the space group distribution in 78 substituted phenols re-vealed its unusual high frequencies in groups with non-centrosymmetry or polar axis orhigher symmetry or Z' > 1. Based on the characteristics of intermolecular H-bondsformed by two OH groups,the space group distribution could be rationalized well.展开更多
The minerals of chevkinite group were commonly considered to be anhydrous minerals. The infrared absorption spectrum of natural nonmetamict chevkinite-（Ce） from the aegirine-alkali granite, Miannlng, Sichuan Provinc...The minerals of chevkinite group were commonly considered to be anhydrous minerals. The infrared absorption spectrum of natural nonmetamict chevkinite-（Ce） from the aegirine-alkali granite, Miannlng, Sichuan Province, China, exhibited two broad peaks in the 3600-2800 cm^-1 region owing to the OH stretching. The corresponding H20 content required for the charge balance in formula was 1.27%. The O-H. … O bond lengths maight cover from 0.2658 to 0.2794 nm by the correlated OH stretching energies. An electrostatic charge balance for chevkinite-（Ce） based on the assigned site-population from chemical data was calculated without the hydrogen contribution. The resulting empirical bond-valence sum on 06, 08, 02, 03, 05, and 04 ranged from 1.73 to 1.95 vu. The partial substitution of O by OH may occur in four atom sites： 06, 02, 04, and 05. The small differences in the bond-valence sums between the supposed donors and acceptors may mean a mixed donor/acceptor role of the involved oxygen atoms. The IR spectral features between 3394 and 3035 cm-1 consisted of various hydrous species at different structural sites and orientations. The OH groups in the chevkinlte-（Ce） appeared to be involved in local charge imbalance in the structure and to be present when the mineral crystallized hydrothermally.展开更多
基金This research was supported by the National Natural Science Foundation of China(Grant No.29936110)the New Century Excel-lent Talent Project(Grant No.NCET-05-0505)the Graduate Student Scientific Innovation Project of Jiangsu Province.
文摘A group bond contribution model using artificial neural networks,which had the high ability of nonlinear of prediction,was established to predict the flash points of alkanes.This model contained not only the information of group property but also connectivity in molecules.A set of 16 group bonds were used as input parameters of neural networks to study the correlation of molecular structures with flash points of 44 alkanes.The results showed that the predicted flash points were in good agreement with the experi-mental data that the absolute mean absolute error was 6.9 K and the absolute mean relative error was 2.29%,which were superior to those of traditional group contribution methods.The method can be used not only to reveal the quantitative correlation between flash points and molecular structures of alkanes but also to predict the flash points of organic compounds for chemical engineering.
文摘Introduction There has been a very significarnt resurgence of interest in ab initio valence bond calculations recently. This is because the VB calculation based on nonorthogonal basis can provide intuitive understanding about many very important phenomena in chemistry. However, practical calculation based on nonorthogonal basis is still a great challenge even to deal with a quite small system due to the well-known N! (or
文摘AlCl3-mediated cleavage of ethereal methyl–oxygen bond in aroylated 2,7-dimethoxynaphthalene compounds proceeds chemospecifically and regioselectively. The ethereal bond at the β(2)-position of 1-monoaroylated 2,7-dimethoxynaphthalene is cleaved readily and predominantly against the β(7)-position, whereas scission of β-ethereal bonds of 1,8-diaroylated 2,7-dimethoxynaphthalene hardly undergoes like the non-aroylated mother frame compound of 2,7-dimethoxynaphthalene.
基金This work was supported by the National Natural Science Foundation of China (No. 50572040)
文摘The title complex Co（DMSO）2（H2O）2（SCN）2 has been prepared and structurally characterized. It crystallizes in monoclinic, space group P21/n with a= 5.1981（9）, b = 11.944（2）, c = 12.646（2） A,β = 98.686（2）°, V = 776.2（2） A^3, C6H16CoN2O4S4, Mr = 367.38, Z = 2, De = 1.572 g/cm^3, F（000） = 378 and μ（MoKa） = 1.646 mm^-1. The structure was refined to R= 0.0232 and wR = 0.0645 for 1241 observed reflections with I 〉 2σ（I）. In the title complex, each Co（II） atom is octahedrally coordinated by four O atoms from two DMSO ligands and two water molecules as well as two N atoms from SCN^- ions. The title molecules are connected to each other through intermolecular hydrogen bonds to form a 1-D structure extended by eight-membered Co2O4H2 rings.
基金the Chinese Academy of Sciences(KJ951-A1-501-03)
文摘New electron donors with hydroxyl groups were synthesized and characterized spectroscopically. Their redox potentials were determined with cyclic voltammetry, and the comparison with BEDT-TTF [Bis(ethylenedithio)tetrathiafulvalene] in this aspect was made. These results indicated that the new electron donors had similar electron-donating capabilities as BEDT-TTF.
文摘Analysis on the space group distribution in 78 substituted phenols re-vealed its unusual high frequencies in groups with non-centrosymmetry or polar axis orhigher symmetry or Z' > 1. Based on the characteristics of intermolecular H-bondsformed by two OH groups,the space group distribution could be rationalized well.
基金the National Natural Science Foundation of China (40572029)
文摘The minerals of chevkinite group were commonly considered to be anhydrous minerals. The infrared absorption spectrum of natural nonmetamict chevkinite-（Ce） from the aegirine-alkali granite, Miannlng, Sichuan Province, China, exhibited two broad peaks in the 3600-2800 cm^-1 region owing to the OH stretching. The corresponding H20 content required for the charge balance in formula was 1.27%. The O-H. … O bond lengths maight cover from 0.2658 to 0.2794 nm by the correlated OH stretching energies. An electrostatic charge balance for chevkinite-（Ce） based on the assigned site-population from chemical data was calculated without the hydrogen contribution. The resulting empirical bond-valence sum on 06, 08, 02, 03, 05, and 04 ranged from 1.73 to 1.95 vu. The partial substitution of O by OH may occur in four atom sites： 06, 02, 04, and 05. The small differences in the bond-valence sums between the supposed donors and acceptors may mean a mixed donor/acceptor role of the involved oxygen atoms. The IR spectral features between 3394 and 3035 cm-1 consisted of various hydrous species at different structural sites and orientations. The OH groups in the chevkinlte-（Ce） appeared to be involved in local charge imbalance in the structure and to be present when the mineral crystallized hydrothermally.
