CAJ | 학술논문

采用密度泛函理论方法优化了2，4-双（4-二甲胺基-2-二羟苯基）方酸分子的三种氢键结构，计算了分子激发态能量、单光子吸收振子强度和双光子吸收截面，应用洛仑兹展宽模拟了双光子吸收光谱并与实验结果进行了比较，分析了氢键对分子双光子吸收性质的影响。结果表明，氢键可以促进分子内电荷转移，从而显著提高分子双光子吸收强度。
채용밀도범함이론방법우화료2，4-쌍（4-이갑알기-2-이간분기）방산분자적삼충경건결구，계산료분자격발태능량、단광자흡수진자강도화쌍광자흡수절면，응용락륜자전관모의료쌍광자흡수광보병여실험결과진행료비교，분석료경건대분자쌍광자흡수성질적영향。결과표명，경건가이촉진분자내전하전이，종이현저제고분자쌍광자흡수강도。
Three geometries of 2,4 -bis (4 -dimethylamino -2 -hydroxyphenyl)squaraine induced by different hydrogen bond structures have been optimized using density functional theory.The excitation energy,the oscillator strength and the two -photon absorption cross section are calculated.The two -photon absorption spectra with Lorentz broadening are simulated for comparison with experiments.The effects of hydrogen bond on two -photon absorption properties of the molecules are analyzed.It is demonstrated that the existence of hydrogen bonds can promote the intra -molecular charge -transfer,thereby enhancing the strength of the two -photon absorption significantly.