| Fe2S2(SH)4[2-,3-]的从头计算 |
| |
| 引用本文： | 于微舟,李晓夫,张明瑜,江元生.Fe2S2(SH)4[2-,3-]的从头计算[J].化学学报,1987,45(7):724-726. |
| |
| 作者姓名： | 于微舟 李晓夫 张明瑜 江元生 |
| |
| 作者单位： | 吉林大学理论化学研究所 |
| |
| 摘 要： | 正确的能级次序应与分子的活性位置一致.实验证实,铁硫蛋白或模型化合物Fe_2S_2(SR)~(2-)及Fe_4S_4(SR)_4~(2-)的活性位置在端基,易于发生多种取代反应,而Fe_2S_2和Fe_4S_4实一般是稳定的.但是,经过电化学还原生成的Fe_2S_2(SR)_4~(3-),却不可逆地二聚化,生成Fe_4S_4(SR)_4~(2-)
|
| 关 键 词： | 计算 分子轨道 铁络合物 铁蛋白 化学键 能级 从头计算法 序列 硫络合物 金属蛋白 |
Ab initio calculations on Fe2S2(SH)4[2-33-] |
| |
| YU WEIZHOU,LI XIAOTIAN,ZHANG MINGYU,JIANG YUANSHENG.Ab initio calculations on Fe2S2(SH)4[2-33-][J].Acta Chimica Sinica,1987,45(7):724-726. |
| |
| Authors: | YU WEIZHOU LI XIAOTIAN ZHANG MINGYU JIANG YUANSHENG |
| |
| Abstract: | Ab initio calcns. were performed for complexes Fe2S2(SH)42- and Fe2S2 (SH)43- by utilizing 2 kinds of Gaussian basis sets. The 1st set is identical to that previously used for dealing with Fe2S2Cl42-, while the 2nd is a larger one in which 4p-like functions are included for Fe atom. The energy level sequences obtained are comparable with each other. The highest occupied orbitals are of terminal S character in the dianion and change into species mainly involving bridged S components upon reduction This is in agreement with the evidence that the terminal and bridged S atoms are the active sites undergoing substitution and dimerization, resp. |
| |
| Keywords: | CALCULATION MOLECULAR ORBIT IRON COMPLEX FERRITIN CHEMICAL BONDS ENERGY LEVELS AB INITIO CALCULATION SEQUENCE SULFIDE COMPLEX METALLOPROTEIN |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
| 点击此处可从《化学学报》下载免费的PDF全文 |
|
