Abstract

Quantum mechanical analysis using Spartan'14 was combined with solvatochromic study of binary and ternary solutions of some azo-derivatives. Correlation between the electro-optical molecular parameters established by computation and the wavenumbers in the maximum of the visible electronic absorption band of the studied azo-derivatives were established. The excited state dipole moment and the angle between the dipole moments in the electronic states participating in the absorption process were estimated based on the theory of the solvent influence on the electronic spectra. The variational method was used for estimating the molecular parameters in the excited state of the studied molecules.

摘要

使用 Spartan'14 的量子力学分析与一些偶氮衍生物的二元和三元溶液的溶剂致变色研究相结合。建立了通过计算建立的电光分子参数与所研究的偶氮衍生物可见电子吸收带最大值处的波数之间的相关性。根据溶剂对电子光谱的影响理论，估计了参与吸收过程的电子态的激发态偶极矩和偶极矩之间的夹角。变分法用于估计所研究分子激发态的分子参数。