| 不对称取代方酸内盐衍生物电子结构和光谱的理论研究 |
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| 引用本文： | 任译,廖显威,朱卫国,卢志云,刘玉明,谢明贵,田安民.不对称取代方酸内盐衍生物电子结构和光谱的理论研究[J].四川大学学报(自然科学版),1999(5). |
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| 作者姓名： | 任译 廖显威 朱卫国 卢志云 刘玉明 谢明贵 田安民 |
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| 作者单位： | 四川大学化学系!四川成都610064(任译，朱卫国，卢志云，刘玉明，谢明贵，田安民)，四川师范大学化学系!四川成都610068(廖显威) |
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| 基金项目： | 国家自然科学基金，国家教委博士点基金 |
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| 摘 要： | 采用ＰＭ３ 系列方法对新合成的１０ 个不对称取代方酸内钅翁盐进行了系统研究．计算得到它们的优化几何构型、电荷分布、ＩＲ谱及ＵＶ谱，并对光谱进行了理论确认．考察了组态数对理论ＵＶ谱的影响．结果表明它们都具有刚性平面结构：方酸环为缺电子中心：对前线轨道的能量分析说明这１０ 个衍生物的一价负离子可以稳定存在，随着组态数目的增加，理论ＵＶ谱与实验结果的误差呈减小趋势．所有的光谱理论值和实验值的误差在１０％ 左右．
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| 关 键 词： | 不对称方酸内盐衍生物 PM-3 电子结构 IR谱 UV谱 |
THEORETICAL STUDIES ON THE STRUCTURES AND SPECTRA FOR UNSYMMETRICAL SQUARYLIUM DERIVATIVES |
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| REN Yi ,LIAO Xian wei ,ZU Wei guo ,LU Zhi yun ,LIU Yu min ,XIE Ming gui ,TIAN An min.THEORETICAL STUDIES ON THE STRUCTURES AND SPECTRA FOR UNSYMMETRICAL SQUARYLIUM DERIVATIVES[J].Journal of Sichuan University (Natural Science Edition),1999(5). |
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| Authors: | REN Yi LIAO Xian wei ZU Wei guo LU Zhi yun LIU Yu min XIE Ming gui TIAN An min |
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| Institution: | REN Yi 1,LIAO Xian wei 2,ZU Wei guo 1,LU Zhi yun 1,LIU Yu min 1,XIE Ming gui 1,TIAN An min 1 |
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| Abstract: | The PM3 series methods were used to study ten newly synthesized unsymmetrical squarylium derivatives.Their optimized structure,charge distribution,IR and UV spectra were calculated.It is indicated that the configurations of them are rigid planar and they contain a highly polar and electron withdrawing central squaraine(C 4O 2).The energy analysis of frontier orbital show their anion may be stable.With the increase of the configuration numbers,the error between theoretical and experimental UV spectra decreases gradually.All calculated IR and UV spectra reproduced the experimental value with error in 10%. |
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| Keywords: | unsymmetrical squarylium derivatives PM3 electronic structure IR spectra UV spectra |
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