共查询到19条相似文献,搜索用时 171 毫秒
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应用量子化学MNDO程序及分子力学MMR2程序,了一些未知磺酰胺类常咯啉的分子力学参数。应用这些参数计算了几个晶体结构已知的磺酰胺类化合物,与真实结构比较,计算结果令人满意。由此说明确定的分子力学参数且于计算磺酰胺类化合物时的正确性和可行性。 相似文献
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合成了17个在结构上具有一定递变规律的新磺酰脲类化合物,经元素分析、 ̄1HNMR和IR确定了其结构。讨论了该类化合物的分子及晶体结构特征。测定了所合成化合物的除草活性,并讨论了活性规律。 相似文献
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在分子力学能量优化项中加入由NMR实验得到的几何参数二面角(相应于~3J_(HH)耦合常数)及质子间距所构造的约束函数,使分子力学计算得到的能量极小点的分子构象,其耦合常数(~3J_(HH))及质子间距同NMR实验结果相符合。文中以(±)-3-(4'-甲苯基)-1-氮杂双环[2.2.2]-3-辛醇为例,采用自编的NMR参数约束的分子力学计算程序MM2NJ对其构象进行了计算。所得结果与X射线衍射法比较,有较好的一致性 相似文献
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Norman L. Allinger Fanbing Li Liqun Yan Julia C. Tai 《Journal of computational chemistry》1990,11(7):868-895
The MM3 molecular mechanics program has been extended to conjugated systems. A VESCF method is applied to the pi-system to calculate bond orders, from which various stretching and torsional parameters are obtained. The procedure gives somewhat better results than the analogous MM2 calculations. It has been applied to a study of 81 compounds of aromatic and other conjugated hydrocarbons, as well as 45 alkenes and unconjugated polyenes. The structures calculated are generally in good agreement with experiment, and the heats of formation of these compounds can be calculated with a rms value of 0.62 kcal/mol, which may be compared with the average experimental error of 0.61 kcal/mol. In addition, vibrational frequencies for five representative conjugated model structures are calculated, with an rms value of 46 cm?1, and from these, other properties such as entropy can be calculated. 相似文献
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用分子力学法(MMX程序)计算了15-苯基双环[10,3,0]十五碳-1(12)-烯-13-酮,其分子中环十二碳烯部分的构象为能量最低的[l_(ene)2333],与X衍射结果吻合.同时,还计算了15个顺式环十二碳烯的构象,求出了它们的能量及结构参数,讨论了影响构象稳定性的因素. 相似文献
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J. A. L. Sastre R. N. Miguel A. G. Ramos D. Galisteo 《Journal of Molecular Structure》2000,526(1-3):1-15
The molecular optical rotation of a six-membered series of cyclic compounds has been calculated with a simple method which relates the sign and magnitude of the molecular optical rotation to the geometry, conformation and absolute configuration of the studied compounds. The optimised geometry of each conformer was calculated by molecular mechanics calculations. The values obtained seem to confirm the existence of a close relationship between the value of molecular optical rotation of a compound and its geometry. 相似文献
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The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl)-N'-sulfamoyl- proline. Using MM+, AM1 and PM3 the anti conformation was predicted to be more stable than the syn conformation in each of these compounds. With these methods we found that the relative energy of the transition state (TS) was considerably higher, but with the ab initio method using RHF with minimal basic function STO-3G we found that the syn conformation is predicted to be slightly more stable. The determination of some atomic charges of a selection of atoms on the syn, anti and TS structures of the various compounds provided some details about the nature of the transition state. 相似文献
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On the basis of quantum chemical calculations C(alpha)-glycyl radical parameters have been developed for the OPLS-AA/L force field. The molecular mechanics hypersurface was fitted to the calculated quantum chemical surface by minimizing their molecular mechanics parameter dependent sum-of-squares deviations. To do this, a computer program in which the molecular mechanics energy derivatives with respect to the parameters were calculated analytically was developed, implementing the general method of Lifson and Warshel (J Chem Phys 1968, 49, 5116) for force field parameter optimization. This program, in principle, can determine the optimal parameter set in one calculation if enough representative value points on the quantum chemical potential energy surface are available and there is no linear dependency between the parameters. Some of the parameters in quantum calculations, including several new torsion types around a bond as well as angle parameters at a new central atom type, are not completely separable. Consequently, some restrictions and/or presumptions were necessary during parameter optimization. The relative OPLS-AA energies reproduced those calculated quantum chemically almost perfectly. 相似文献
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Jan L. M. Dillen 《Journal of computational chemistry》1992,13(3):257-267
PEFF is a new computer program designed to assist in the development of empirical force fields used in molecular mechanics calculations. Its main features are: constrained and unconstrained energy minimization available with four different techniques, rigid group refinement, crystal lattice summations, calculation of normal modes, thermodynamic functions and crystallographic temperature factors, vibrational corrections of calculated crystal structures, and a multidimensional driver to scan the energy hypersurface. Used in force field optimization mode, the program employs a least-squares method to fit the force field parameters to a set of experimental data. 相似文献