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首页> 外文期刊>Applied Magnetic Resonance >Calculations of ~(31)P Magnetic Shielding Constants of Derivatives of Betaine and Phosphine Molecules Dissolved in Different Solvents by Using Supermolecular Model and Combined Methods of Quantum Chemistry and Molecular Mechanics
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Calculations of ~(31)P Magnetic Shielding Constants of Derivatives of Betaine and Phosphine Molecules Dissolved in Different Solvents by Using Supermolecular Model and Combined Methods of Quantum Chemistry and Molecular Mechanics

机译：用超分子模型和量子化学与分子力学联合方法计算溶于不同溶剂的甜菜碱和膦分子衍生物的〜（31）P磁屏蔽常数

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摘要

Spatial structures of molecular clusters modeling a solvate shell around phosphorus-containing methyl- and butyl-derivatives of phosphine and betaine molecules dissolved in different solvents (acetone, toluene, formamide) have been calculated by using different variants of density functional theory (unrestricted Becke three-parameter Lee-Yang-Parr [UB3LYP], Perdew-Burke-Ernzerhof [PBE], optimized exchange functional [OPTX] developed by Handy and Cohen in conjunction with Lee-Yang-Parr [LYP] correlational functional [OLYP]) with 6-31G(d,p) and 6-31G++(d,p) basis sets. The 31P magnetic shielding constants for the structures are calculated with the usage of gauge-including atomic orbitals in UB3LYP/6-31G(d,p) and 6-31G++(d,p) methods. The modeling of molecular clusters is done by using the supermolecular model, the molecular mechanics method and the combination of quantum chemistry and molecular mechanics methods (QM/MM). The own N-layered integrated molecular orbital method (ONIOM) has been applied for modeling and calculating of isotropic ~(31)P nucleus magnetic shielding of clusters of trimethylphosphine and trimethylbetaine molecules dissolved in acetone using combinations of UB3LYP/6-31G(d,p) (higher level) and unrestricted Hartree-Fock (UHF)/6-31G(d,p) (lower level) methods. Applicability of the ONIOM approach and different ways of modeling to the calculation of 31P nucleus magnetic shielding constants is studied. A comparison of the results obtained by the density functional theory, ONIOM and MM methods is given.
机译：通过使用密度泛函理论的不同变体（无限制的Becke 3），计算了围绕溶解在不同溶剂（丙酮，甲苯，甲酰胺）中的膦和甜菜碱分子的含磷甲基和丁基衍生物的甲基和丁基衍生物形成溶剂化物壳的分子簇的空间结构。参数Lee-Yang-Parr [UB3LYP]，Perdew-Burke-Ernzerhof [PBE]，Handy和Cohen与Lee-Yang-Parr [LYP]相关函数[OLYP]联合开发的优化交换功能[OPTX]） -31G（d，p）和6-31G ++（d，p）基集。结构的31P磁屏蔽常数是使用UB3LYP / 6-31G（d，p）和6-31G ++（d，p）方法中包含轨距的原子规计算得出的。分子簇的建模是通过使用超分子模型，分子力学方法以及量子化学和分子力学方法（QM / MM）的结合完成的。自己的N层集成分子轨道方法（ONIOM）已被用于建模和计算使用UB3LYP / 6-31G（d，组合）溶解在丙酮中的三甲基膦和三甲基甜菜碱分子簇的各向同性〜（31）P核磁屏蔽。 p）（较高级别）和无限制Hartree-Fock（UHF）/ 6-31G（d，p）（较低级别）方法。研究了ONIOM方法和不同建模方法在31P核磁屏蔽常数计算中的适用性。比较了密度泛函理论，ONIOM和MM方法获得的结果。

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