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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Two-Photon Absorption in Conjugated Energetic Molecules
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Two-Photon Absorption in Conjugated Energetic Molecules

机译：共轭分子中的双光子吸收

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摘要

Time-dependent density functional theory (TD-DFT) was used to investigate the relationship between molecular structure and the one- and two-photon absorption (OPA and TPA, respectively) properties of novel and recently synthesized conjugated energetic molecules (CEMs). The molecular structures of CEMs can be strategically altered to influence the heat of formation and oxygen balance, two factors that can contribute to the sensitivity and strength of an explosive material. OPA and TPA are sensitive to changes in molecular structure as well, influencing the optical range of excitation. We found calculated vertical excitation energies to be in good agreement with experiment for most molecules. Peak TPA intensities were found to be significant and on the order of 102 GM. Natural transition orbitals for essential electronic states defining TPA peaks of relatively large intensity were used to examine the character of relevant transitions. Modification of molecular substituents, such as additional oxygen or other functional groups, produces significant changes in electronic structure, OPA, and TPA and improves oxygen balance. The results show that certain molecules are apt to undergo nonlinear absorption, opening the possibility for controlled, direct optical initiation of CEMs through photochemical pathways.
机译：随时间变化的密度泛函理论（TD-DFT）用于研究分子结构与新型和最近合成的共轭高能分子（CEM）的单光子吸收和双光子吸收（分别为OPA和TPA）性质之间的关系。可以从战略上改变CEM的分子结构，以影响地层热和氧平衡，这两个因素可导致爆炸材料的敏感性和强度。 OPA和TPA也对分子结构的变化敏感，从而影响了激发的光学范围。我们发现，计算出的垂直激发能与大多数分子的实验非常吻合。发现峰值TPA强度很明显，约为102 GM。定义相对较大强度的TPA峰的基本电子态的自然跃迁轨道用于检查相关跃迁的特征。分子取代基（例如额外的氧或其他官能团）的修饰会在电子结构，OPA和TPA中产生重大变化，并改善氧平衡。结果表明，某些分子易于经历非线性吸收，从而为通过光化学途径控制CEM的直接光学引发打开了可能性。

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