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中文摘要：
通过本项目的研究，我们系统阐述了不同吸电子、供电子基团、杂原子等对分子结构、电子结构和光谱性质的影响，使得分子轨道能级和光谱吸收位置可以在很大范围内按需调节；属性轴和属性坐标系思想的运用使得我们发现了分子范畴的周期性变化规律，提出了分子周期律的猜想，发现了取代基复合时的强强叠加效应，为超强分子设计奠定了基础。在此基础上，我们总结了一套超强分子设计思路并把它运用到超强卟啉、酞菁分子的设计上，初步的理论研究表明我们的设计思路是可行的，进一步的合成验证正在进行中。
结论摘要：
英文主题词solar cells; molecule design; functional material
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期刊论文
One novel vanadium-phosphate cluster [PV2.5O8.5]center dot 3.83{H2O} with three-dimensional architec
The molecular, electronic structures and vibrational spectra of metal-free, N,N '-dideuterio and mag
Molecular and electronic structures as well as vibrational spectra assignment of biphenyl, 2,2 '- an
Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidate
Bis(pentane-2,4-dionato-kappa O-2,O ')bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazoline-1-oxyl 3-oxid
Argon matrix effect on the geometry and infrared spectrum of the agostic complexes H2C=NbH2 and H2C=
Synthesis and. structure of one novel polyoxometalate compound connected via Cerium(III) cation with
Synthesis, structure, and magnetic properties of one polyoxometalate (W/Mo) compound: H8K{[Ni(H2O)(5
The molecular, electronic structures and IR and Raman spectra of metal-free, N,N '-dideuterio, and m
Structures and spectroscopic properties of bis(phthalocyaninato) yttrium and lanthanum complexes: Th
Theoretical investigation of the molecular, electronic structures and vibrational spectra of a serie
Structures and properties of metal-free and copper tetrakis(thiadiazole) porphyrazine and metal-free
Time-dependent density functional theory studies of the electronic absorption spectra of metallophth
The argon matrix-induced frequency shift of the v(s)(F-H)center dot center dot center dot A complexe
NMR spectra of some reduced symmetry peripheral fused-ring-substituted phthalocyanines: Density func
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