CAJ | 학술논문

理论上4氢-吡喃-4-硫酮的激发态特征用量子化学方法以及二维实空间分析法和三维立体实空间分析法加以研究.理论上的结果揭示1(n→π*)和1Ag-(π→π*)激发态是分子内电荷转移(ICT)激发态,而1Bu+(π→π*)激发态是离域激发态.它们的跃迁偶极矩的强度和方向用三维密度跃迁(TD)加以解释,用三维电荷密度差(CDD)观察分子间电荷转移(ICT)的激发态特征或局部激发态特征.用二维实空间分析法研究电子.空穴相关性,离域化和激子的尺寸.
이론상4경-필남-4-류동적격발태특정용양자화학방법이급이유실공간분석법화삼유입체실공간분석법가이연구.이론상적결과게시1(n→π*)화1Ag-(π→π*)격발태시분자내전하전이(ICT)격발태,이1Bu+(π→π*)격발태시리역격발태.타문적약천우겁구적강도화방향용삼유밀도약천(TD)가이해석,용삼유전하밀도차(CDD)관찰분자간전하전이(ICT)적격발태특정혹국부격발태특정.용이유실공간분석법연구전자.공혈상관성,리역화화격자적척촌.
The excited state properties of PT were theoretically studied with quantum chemical methods as well as 2D site and 3D cube representations. The theoretical results reveal that the 1(n→π*) and 1Ag-(π→π*) excited states are intramolecular charge transfer (ICT) excited states, while the 1Bu+(π→π*) excited state is the delocalized excited state. The orientation and strengths of the transition dipole moments of them are interpreted with 3D transition density (TD), and the excited state characters of the ICT or localized excitation are investigated with the 3D charge difference densities (CDD). The electron-hole coherence, delocalization and exciton sizes are studied with 2D site representation.