CAJ | 학술논문

采用密度泛函理论B3LYP方法以及ZINDO/SDCI方法计算3,6-和2,7-咔唑衍生物的分子平衡几何结构、电子结构及单光子和双光子吸收性质. 乙烯基吡啶取代基的位置影响分子的单光子和双光子吸收性质. 与3,6-咔唑衍生物相比, 2,7-咔唑衍生物的单光子吸收波长红移, 振子强度增大;双光子吸收波长红移, 双光子吸收截面增加. 结果表明, 2, 7-咔唑衍生物是更好的双光子吸收材料.
채용밀도범함이론B3LYP방법이급ZINDO/SDCI방법계산3,6-화2,7-잡서연생물적분자평형궤하결구、전자결구급단광자화쌍광자흡수성질. 을희기필정취대기적위치영향분자적단광자화쌍광자흡수성질. 여3,6-잡서연생물상비, 2,7-잡서연생물적단광자흡수파장홍이, 진자강도증대;쌍광자흡수파장홍이, 쌍광자흡수절면증가. 결과표명, 2, 7-잡서연생물시경호적쌍광자흡수재료.
The density functional theory(DFT)/B3LYP associated with ZINDO/SDCI methods were used to calculate the molecular geometries, electronic structures, one-photon and two-photon absorption properties of 3,6- and 2,7-carbazole derivatives. The position of vinylpyridine substituents affects the properties of one-photon absorption(OPA) and two-photon absorption(TPA). Compared with 3,6-carbazo derivatives, the OPA wavelengths of 2,7-carbazole derivatives are bathochromic shift and the oscillator strength increased;the TPA wavelengths are red-shifted and the TPA cross-section increased. 2,7-carbazole derivatives will be more promising TPA materials.