高等学校化学学报Issue(5)：1000-1006,7.DOI:10.7503/cjcu20140060
N-杂环卡宾-吡啶基钌光敏染料的电子结构和光谱性质的理论研究
Theoretical Studies on the Structures and Spectroscopic Properties of N-Heterocyclic Carbene-pyridine-based Ruthenium Sensitizers
摘要
Abstract
Using bidentate N-heterocyclic carbene-pyridine ligands in substitution for two thiocyanates of the N749 , a series of novel thiocyanate-free cyclometalated ruthenium polypyridine complexes ( 1—4 ) was de-signed. These complexes were studied theoretically using density functional theory( DFT) and time-dependent density functional theory( TD-DFT) techniques to explore their geometry structures, electronic structures and the spectral properties. The calculations indicate that the lowest-energy absorption of complexes 1—4 in CH3 CN solution is calculated at around 800 nm, arise from the MLCT/LLCT transition.关键词
N-杂环卡宾-吡啶/钌/电子吸收/密度泛函理论/含时密度泛函理论Key words
N-Heterocyclic carbene-pyridine/Ruthenium/Electron absorption/Density functional theory/Time dependent-density functional theory分类
化学化工引用本文复制引用
夏喜泉,张辉,张桂玲..N-杂环卡宾-吡啶基钌光敏染料的电子结构和光谱性质的理论研究[J].高等学校化学学报,2014,(5):1000-1006,7.基金项目
国家自然科学基金(批准号:51073048)、黑龙江省自然科学基金项目(批准号：B201102)、哈尔滨市带头人基金项目(批准号:2013RFXXJ024)和哈尔滨理工大学拔尖人才基金项目资助.@@@@ Supported by the National Natural Science Foundation of China(No.51073048), the Natural Science Foundation of Heilongjiang Province, China(No. B201102), the Science Foundation for leaders in Academe of Harbin City of China(No.2013RFXXJ024) and the Science Foundation for Elitists of Harbin University of Science and Technology of China （批准号:51073048）
