Conformation and Solvent Dependence of the First Molecular Hyperpolarizability of Pyridinium-N-Phenoxide Betaine Dyes. Quantum Chemical Calculations

Wojciech Bartkowiak; Jozef Lipinski

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Conformation and Solvent Dependence of the First Molecular Hyperpolarizability of Pyridinium-N-Phenoxide Betaine Dyes. Quantum Chemical Calculations

机译：构象和溶剂依赖性的吡啶鎓-N-苯酚甜菜碱染料的第一分子超极化能力。量子化学计算

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The static and frequency-dependent first hyperpolarizabilities (β) or Reichardt's betaine dye and two simplest pyridinium-N-phenoxide betaines were computed in the gas phase and in aqueous solution. The sum-over-state formalism was used to calculate individual components of the β-tensors. The solvent effect was included via the Langevin dipoles/Monte Carlo approach. The influence of the molecular geometry on the β values of the betaine dyes was investigated as well. The calculations demonstrate that the β values strongly depend on the interplanar angle between the pyridinium and the phenoxide ring. Moreover, we observed dramatically decreased values of β (for all investigated betaines) in aqueous solution as compared to the gas phase.

机译：在气相和水溶液中，计算了静态和频率相关的第一超极化率（β）或Reichardt的甜菜碱染料和两个最简单的吡啶鎓-N-酚盐甜菜碱。状态总和形式主义用于计算β张量的各个分量。溶剂作用通过朗格文偶极子/蒙特卡洛方法包括在内。还研究了分子几何形状对甜菜碱染料β值的影响。计算结果表明，β值很大程度上取决于吡啶鎓和酚盐环之间的平面角。此外，我们观察到与气相相比，水溶液中的β值（对于所有研究的甜菜碱）急剧降低。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第27期|共5页
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Wojciech Bartkowiak; Jozef Lipinski;
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中图分类物理化学（理论化学）、化学物理学;
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1. Conformation and Solvent Dependence of the First Molecular Hyperpolarizability of Pyridinium-N-Phenoxide Betaine Dyes. Quantum Chemical Calculations [J] . Wojciech Bartkowiak, Jozef Lipinski The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第27期

机译：构象和溶剂依赖性的吡啶鎓-N-苯酚甜菜碱染料的第一分子超极化能力。量子化学计算
2. 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 [J] . Aminova R.M., Baisupova E.R., Aganov A.V. Applied Magnetic Resonance . 2011,第2期

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8. Temperature Dependence of the Inverted Regime Electron Transfer Kinetics of Betaine-30 and the Role of Molecular Modes. [R] . Akesson, E., Johnson, A. E., Walker, G. C., 1992

机译：甜菜碱-30反向体系电子转移动力学的温度依赖性及分子模式的作用。

Conformation and Solvent Dependence of the First Molecular Hyperpolarizability of Pyridinium-N-Phenoxide Betaine Dyes. Quantum Chemical Calculations

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