The rare class of full color tunable molecules from 5-(hetero-2-yl)-1,3-thiazole core with solid and solution state emissions were designed. Stable conformers were predicted computationally and C4 substituent on the 1,3-thiazole ring emerged crucial as multifunctional stacking modulator in the multidirectional charge transfer donor-acceptor systems. Seven novel molecules were synthesized, and their emissions with very good quantum yield both in solution and solid states were reported along with very rare full color dual emission (solution:469–672 nm, solid:466–614 nm). These full color dual state emissive (FCDSE) molecules also displayed solvatochromism and large Stokes shift (solution: 78–210 nm, solid: 90–106 nm). Further, absorption and emission wavelengths were calculated using TDDFT-PBE0/6-31G(d,p) by accounting the solvent effects using Poisson Boltzmann solvation model and the experimental results were well reproduced. The accurate prediction of absorption-emission trend in this homologous series is expected to guide the design of custom-emissive fluorophores and the facile synthetic route can provide diverse compounds for desired technological applications.

设计了稀有的5-（杂-2-基）-1,3-噻唑核的全色可调分子，具有固态和溶液态发射。通过计算可以预测到稳定的构象异构体，并且1,3-噻唑环上的C4取代基在多方向电荷转移供体-受体系统中作为多功能堆叠调节剂显得至关重要。合成了七个新颖的分子，据报道它们在溶液和固态中均具有非常好的量子产率的发射以及非常罕见的全色双发射（溶液：469–672 nm，固体：466–614 nm）。这些全色双态发射（FCDSE）分子也显示出溶剂变色现象和较大的斯托克斯位移（溶液：78–210 nm，固体：90–106 nm）。此外，使用TDDFT-PBE0 / 6-31G（d，p）通过使用Poisson Boltzmann溶剂化模型考虑溶剂效应，可以很好地再现实验结果。该同源系列中吸收-发射趋势的准确预测有望指导定制发射荧光团的设计，而简便的合成途径可为所需的技术应用提供多种化合物。