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国家自然科学基金(20502022)

作品数:7 被引量:9H指数:2
相关作者:俞庆森桑鹏胡桂香邹建卫蒋勇军更多>>
相关机构:浙江大学更多>>
发文基金:国家自然科学基金宁波市自然科学基金更多>>
相关领域:理学化学工程更多>>

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7 条 记 录,以下是 1-7
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A QSRR Study on the Relative Retention Time of Halogenated Methyl-phenyl Ethers被引量:5
2006年
Halogenated methyl-phenyl ethers (anisoles) are ubiquitous organic compounds in the environment. In the present study, geometrical optimization and electrostatic potential calculations have been performed for 42 halogenated anisoles at the HF/6-31 G^* level. A number of statistically based parameters have been obtained. By multiple regression method, linear relationships between the gas-chromatographic relative retention time (RRT) and structural descriptors have been established for the training set of 32 halogenated anisoles. The result showed that the parameters derived from electrostatic potentials (ESPs) together with the molecular volume (Vmc) could be well used to express the quantitative structure-RRT relationships of halogenated anisoles. The best two-variable regression model gives a correlation coefficient of 0.980 and a standard deviation of 0.07, and the leave-one-out cross-validated correlation coefficient is 0.975. The goodness of the model has been further validated through exploring the predictive power for the testing set of 10 halogenated anisoles.
XU Hui-YingYU Qing-SenZOU Jian-WeiWANG Yan-HuaWANG Hong-QingCHEN Xue-Song
关键词:QSRR
Ab Initio Calculations on Halogen Bond Between N—Br and Electron-donating Groups
2007年
Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ^* to gain a deeper insight into the nature of the N--Br halogen bonding. For the small complexes, H3 C--Br… NH3 and H2 N--Br…NH3 , the primary calculation has demonstrated that the N--Br in H2 N--Br… NH3 can form a much stronger halogen-bonding complex than the C--Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N 〉 O 〉 S; 0 ( sp^3 ) 〉 0 ( sp^2 ), which is adequate for the C--Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X^-3 with N-bromosuccinimide are markedly lower than that of the corresponding X^- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosueeinimide. AIM analyses further eorffirmed the above results.
WANG Yan-huaCHEN Xue-songZOU Jian-weiYU Qing-sen
关键词:N-BROMOSUCCINIMIDE
吲唑脲类辣椒素受体通道拮抗剂的定量构效关系被引量:2
2010年
研究了吲唑脲类辣椒素受体(TRPV1)通道拮抗剂的定量构效关系(QSAR).首先,采用1H-吲唑异构形式,对27个TRPV1通道拮抗剂分子进行了HF/6-31G*水平上的结构优化,在优化结构上进行了5类拓扑指数和分子静电势及其导出参数的计算.运用多元线性回归方法对这些化合物的生物活性与其分子结构参数进行了关联.对所有化合物采用另一异构形式重复上述过程,以探讨互变异构对QSAR建模的影响.结果表明:互变异构对QSAR结果具有一定的影响,采用1H-吲唑异构形式得到的模型,在质量上均高于采用2H-吲唑异构体,预示着1H-吲唑异构体更有可能是吲唑脲类分子的活性异构形式;分子表面静电势参数结合GETAWAY参数可以较好地用于描述TRPV1通道拮抗剂分子结构与其活性间的定量关系.
桑鹏邹建卫胡桂香蒋勇军俞庆森
关键词:定量结构-活性关系
Linear and Nonlinear QSPR Models for Predicting Thermal Stabilities of Nitroaromatic Compounds
2011年
Quantitative structure-property relationships(QSPRs) have been developed to predict the thermal stability for a set of 22 nitroaromatic compounds by means of the theoretical descriptors derived from electrostatic potentials on molecular surface. Several techniques, including partial least squares regression(PLS), least-squares support vector machine(LSSVM) and Gaussian process(GP) have been utilized to establish the relationships between the structural descriptor and the decomposition enthalpy. The nonlinear LSSVM and GP models have proven to own a better predictive ability than the linear PLS method. Moreover, owing to its ability to handle both linear- and nonlinear-hybrid relationship, GP gives a stronger fitting ability and a better predictive power than LSSVM, and therefore could be well applied to developing QSPR models for the thermal stability of nitroaromatic explosives.
SANG PengZOU Jian-weiXU LinZHOU Peng
Halogen Bonding: An AIM Analysis of the Weak Interactions被引量:1
2006年
A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules (AIM) approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points (XBCP) and the values of the electron density (Pb) and Laplacian of electron density (V2pb) at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes (△) upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength In addition, an excellent linear relationship between the interatomic distance d(X…N) and the logarithm of Pb has been established.
邹建卫卢运祥俞庆森张华星蒋勇军
关键词:AIM
Theoretical Study on Enol-keto Tautomerism of α-Fluorine-β-diketones
2006年
Density Functional Theory method is applied to investigate the enol-keto tautomerism of both acyclic and cyclic α-fluorine-β-diketones. It is shown that, for acyclic cases, α-fluorine could improve the relative stability of keto tautomer by lessening intramolecular hydrogen bond of enol form, whereas the relative stability of cyclic enol could be attributed to two factors: destabilization of keto and stabilization of enol. Furthermore, the relative stabilities of all enol tautomers are improved in THF to different extents.
王艳花俞庆森邹建卫卢运祥许惠英
关键词:TAUTOMERS
QSPR of Thermal Stability of Nitroaromatic Explosives Using Theoretical Descriptors Derived from Electrostatic Potentials on the Molecular Surface被引量:1
2011年
In the present study,geometrical optimization and electrostatic potential calcula-tions have been performed for 22 nitroaromatic compounds at the HF/6-31G level of theory.A number of statistically based parameters have been obtained.Linear relationship between the decomposition enthalpy(taken as a macroscopic property related to explosibility) of nitroaromatic compounds and the structural descriptors have been established by multiple regression method.The result shows that the quantities derived from electrostatic potentialsΣ V sind+,,Vsind- and Vs,max can be well used to express the quantitative structure-decomposition enthalpy relationship of nitroa-romatic compounds,which proves the general applicability of this parameter set to a great extent.Good predictive capabilities have also been demonstrated.
桑鹏邹建卫许林刘艳会
关键词:QSPR
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