| 用HMO方法研究氧氮杂环戊二烯类化合物的光谱和电荷分布特征 |
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| 引用本文： | 罗明道
,黄应军
,颜肖慈.用HMO方法研究氧氮杂环戊二烯类化合物的光谱和电荷分布特征[J].湖北师范学院学报(自然科学版),1990(2). |
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| 作者姓名： | 罗明道 黄应军 颜肖慈 |
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| 作者单位： | Department of Chemistry，Wuhan University，430072 |
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| 摘 要： | 本文用HMO方法计算了对-(2-苯基1,3,4,一恶二唑基-5)-(5’—苯基恶唑基—2’)苯和对-苯基-1,3,4恶二唑基-5)-(2’基苯恶唑基-5’)苯的不同基团取代的衍生物分子30个。用前线轨道能级差ΔE与最大吸收峰波长λmax相拟合,相关系数为0.941。计算的波长与实验值相吻合,且予示了21个化合物的波长。文中对相同基团在不同位置取代和不同基团在相同位置取代的电荷分布特征进行了细微地讨论。
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| 关 键 词： | HMO方法 对-(2-苯基-1 3 4-恶二唑基-5)-(5-苯基恶唑基-2)苯 对-(2-苯基-1 3 4恶二唑基-5)-(2＇-苯基恶唑基-5＇)苯 光谱 电荷分布 |
STYDIES ON SPECTRA AND CHARGE DENSITIES OF TWO KIINDS OF HETEROCYCLIC PENTADJENES CONTAINING 0XYGEN AND NITROGEN WITH HMO METHOD |
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| Luo Mingdao Huang Yingjun Yan Xiaoci.STYDIES ON SPECTRA AND CHARGE DENSITIES OF TWO KIINDS OF HETEROCYCLIC PENTADJENES CONTAINING 0XYGEN AND NITROGEN WITH HMO METHOD[J].Journal of Hubei Normal University(Natural Science),1990(2). |
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| Authors: | Luo Mingdao Huang Yingjun Yan Xiaoci |
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| Abstract: | In this paper,the molecules of P-(2-Phenyl-1, 2, 4-oxadiazl-5 -yl)-4 -(2'-phenly-oxazol-5-yl) benzene and P-(2-phenyl-1, 3,4-ox-adiazol-5-yl)-4-(52-phenyl-oxazol-2-y1)benzene and twenty eight of their derivatives were calculated, by means of HMO method.The maximum waifelengths of absorption of calculation show fair agreement.The characters of charge distribution were discussed. |
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| Keywords: | P- ( 2-phenyl-1 3 4-Oxauiazol -5-yl) -4- ( 2 '-pheny-oxazol-5-yl) benzene P-(2 - phenyl-l 3 4-oxadiazol-5-yl)-4-(5' - phenvl-oxazol-2-yl ) benzene Charge distribution Spectrum |
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