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邻二氮杂苯-水复合物的氢键结构与性质 被引量:27
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作者 李权 黄方千 《物理化学学报》 SCIE CAS CSCD 北大核心 2005年第1期52-56,共5页
用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算,结果表明复合物之间存在较强的氢键N…H-O.在复合物中,水的H-O对称伸缩振动频率明显红移.同时,使用含时密度泛函理论方法计算了邻二... 用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算,结果表明复合物之间存在较强的氢键N…H-O.在复合物中,水的H-O对称伸缩振动频率明显红移.同时,使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的低占据1(n,π*)和1(π,π*)态的垂直激发能,计算结果与实验值吻合较好. 展开更多
关键词 邻二氮杂苯 氢键 垂直激发能 密度泛函理论
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邻二氮杂苯-水复合物氢键结构的理论研究 被引量:1
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作者 李道华 《四川师范大学学报(自然科学版)》 CAS CSCD 2004年第6期642-644,共3页
用直接密度泛函理论B3LYP方法对邻二氮杂苯—水复合物基态的氢键结构与相互作用能进行了理论计算,结果表明复合物之间存在较强的氢键N…H—O相互作用,在复合物中,水的H—O对称伸缩振动频率明显红移,计算结果与实验值吻合较好.
关键词 邻二氮杂苯 氢键 密度泛函理论
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邻二氮杂苯-水复合物氢键相互作用的理论研究
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作者 黄方千 李权 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2005年第6期957-961,共5页
用密度泛函理论B3LYP方法和MP2方法分别对邻二氮杂苯与水形成1∶1和1∶2复合物的基态氢键结构与相互作用能进行了理论计算,结果表明复合物之间存在较强的氢键N…H-O相互作用,在复合物中,水的H-O对称伸缩振动频率明显红移.同时,使用含时... 用密度泛函理论B3LYP方法和MP2方法分别对邻二氮杂苯与水形成1∶1和1∶2复合物的基态氢键结构与相互作用能进行了理论计算,结果表明复合物之间存在较强的氢键N…H-O相互作用,在复合物中,水的H-O对称伸缩振动频率明显红移.同时,使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的第一1(n,π)和1(π,π)激发态的垂直激发能. 展开更多
关键词 邻二氮杂苯 氢键 垂直激发能 密度泛函理论
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Solvent effects on infrared spectra of 2-methyl-4,5-dimethoxy-3-oxo-2H-pyridizine: Part 1. Single solvent systems 被引量:2
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作者 刘清 桑文强 黄锭鸿 《Journal of Zhejiang University Science》 CSCD 2002年第3期288-291,共4页
Infrared spectroscopy studies of 2 methyl 4,5 dimethoxy 3 oxo 2H pyridizine (MDOP) in 12 pure organic solvents were undertaken to investigate the solvent solute interactions. The frequencies of the carbonyl (C... Infrared spectroscopy studies of 2 methyl 4,5 dimethoxy 3 oxo 2H pyridizine (MDOP) in 12 pure organic solvents were undertaken to investigate the solvent solute interactions. The frequencies of the carbonyl (C=O) of MDOP were correlated with solvent properties such as solvent acceptor number (AN) and the linear solvation energy relationships (LSER). These frequencies showed a good correlation with the solvent acceptor number (AN) and the LSER. 展开更多
关键词 Infrared spectroscopy Solvent effects Correlation analysis Solvent solute interaction
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Research on Synthesis of Triazine Ring and Its Isomerization
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作者 Jing Xu 《International Journal of Technology Management》 2014年第7期38-40,共3页
This paper designed and synthesized a series of different chain length of phthalonitrile-terminated oligo (phthalazinone imide), it has good water solubility, and can be under normal atmospheric pressure to form the... This paper designed and synthesized a series of different chain length of phthalonitrile-terminated oligo (phthalazinone imide), it has good water solubility, and can be under normal atmospheric pressure to form the s-triazine rings-containing thermosetting oligo (phthalazine imide). Compared with the traditional thermosetting resin, the resin has the advantages of high temperature resistance, high strength, flame retardant, resistance to chemical corrosion. 展开更多
关键词 Oligoimide PHTHALAZINONE PHTHALONITRILE Aryl-s-triazine HEAT-RESISTANT
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Synthesis and Crystal Structure of Mn(phen)(PhCOO)_2(H_2O)
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作者 王文国 陈峰 +1 位作者 陈昌能 刘秋田 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2003年第4期399-402,共4页
The manganese benzoate complex Mn(phen)(PhCOO)2(H2O) (C26H20MnN2O5) has been synthesized, where phen = 1,10-phenanthroline. The molecular and crystal structures were determined by single-crystal X-ray diffraction. The... The manganese benzoate complex Mn(phen)(PhCOO)2(H2O) (C26H20MnN2O5) has been synthesized, where phen = 1,10-phenanthroline. The molecular and crystal structures were determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/c with unit cell parameters: a = 10.7145(7), b = 21.218(1), c = 11.2743(7) ? ?= 117.7342(2), V = 2268.6(3) ?, Z = 4, Mr = 495.38, Dc = 1.450 g/cm3, ?= 0.623 mm-1, F(000) = 1020, T = 293(2) K, R = 0.0563 and wR = 0.1339 for 2468 observed reflections with I > 2s(I). In the crystal the manganese atom is five-coordinated by two chelated nitrogen atoms from phenanthroline, three oxygen atoms from two benzoates and one water molecule, completing a triangular bipyramid geometry. The complex exists in a dimer mode by intermolecular hydrogen-bonding interactions. 展开更多
关键词 manganese complex crystal structure BENZOATE
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