Density functional theory investigations of thermodynamic stability of 2,6-dithiopurine tautomers;
2,6-二巯基嘌呤互变异构体热力学稳定性的密度泛函理论研究
Density functional theory calculations on 2,6-dithioxanthine tautomers;
2，6-二硫代黄嘌呤互变异构体的密度泛函理论研究
Density Functional Theory Calculations of 6-thioxanthine Tautomers;
6-硫代黄嘌呤互变异构体的密度泛函理论计算
The six possible 2,6-dithiopurine tautomers have been optimized with full geometries by Density Functional Theory(DFT) method at B3LYP/6-311G(d,p) level in the gas phases.
利用密度泛函(DFT)B3LYP/6-311G(d,p)方法,对气相中可能存在的6种2,6-二巯基嘌呤互变异构体进行了几何构型全自由度优化,并计算出其零点能、总能量、振动频率、红外光谱强度等参数,频率经校正,同已有红外光谱实验数据进行比较。
In the second part, Molecular structures of indazole and 3-substituted indazoletautomers were calculated employing the electron correlated Becke3LYP functiona.
探讨了不同的3-取代基团和溶剂化效应对互变异构体的几何结构、能量、电荷分布以及互变异构反应活化能的影响等。
Presumably these are caused by the existence of tautomeric forms.
这可能是由于这些化合物存在互变异构体所致。
Spectroscopic Studies of Several β-Diketones Compounds and Their Tautomers
几种β-二酮化合物互变异构体的光谱性质研究
Density Functional Theory Calculation on 4-Thiouracil Tautomers
4-硫尿嘧啶互变异构体的密度泛函理论计算
Density Functional Theory Calculation on 5-methylcystein Tautomers
5-甲基胞嘧啶互变异构体的密度泛函理论研究
Theoretical Studies on Thermodynamics and Dynamics of 2, 6-dithiopurine Tautomers;
2，6-二巯基嘌呤互变异构体热力学性质与动力学过程的理论研究
Interaction Between the Changes of the Forms and the Motivation of its Construction of Chinese Characters;
汉字形体变异与构形理据的相互影响
nitro-acinitro tautomerism
硝基酸硝基互变异构
enol keto tautomerism
烯醇 酮互变异构现象
imine-enamine tautomerism
亚胺－烯胺互变异构
oxaloacetate tautomerase
草酰乙酸互变异构酶
heterotropic effect
异配位体间变构效应
Theoretical Study on Tautomerism and QSAR of Multi-carbonyl Compound;
多羰基化合物互变异构及构效关系的理论研究
Theoretical Study on the Tautomerisms of Monochalcogenocarboxylic Acids and Monochalcogenosilanoic Acids;
单氧代羧酸及硅酸互变异构反应的理论研究
Theoretical Studies on the Reaction Mechanism of Tautomerization of 5-Substitued-1,2,3-Triazoles;
5-取代1，2，3-三唑互变异构反应机理的理论研究
Study on the Tautomerism of β-Keto Esters by Gas Chromatography;
气相色谱研究β-二酮酯化合物的互变异构
A Theoretical Study on Isomerization Mechanism between Ketone and Enol Compounds Assisted by Water Molecules
水助酮类化合物互变异构反应机理的理论研究
Reaction of Carbamoylsilane with Nitrone and Tautomerism of Product
氨甲酰基硅烷与硝酮的反应及产物的互变异构
A deviation in the normal structure or number of chromosomes in an organism.
畸变，变形有机体正常结构或染色体数量的变异