The quantum chemical theoretic and experimental studies on the configuration,state of aggregation and carbocyanine molecular structure domino effect of its properties are introduced in this paper.

• 本文介绍了碳菁分子构型、聚集态及碳菁分子性质的结构效应的量子化学理论与实验研究情况,综述了国内外学者对碳菁分子的量子化学计算方法的研究进展。