CAJ | 학술논문

使用Gaussian94程序包,在B3LYP/6-311++G**基组水平上对2,3-二氢呋喃、2,5-二氢呋喃四氢呋喃、1,3-二氧杂环戊二烯和苯并1,3-二氧杂环戊二烯进行了全优化,并应用结构分析、振动模式分析和电子布居分析对主题化合物进行了充分讨论.应用电子布居分析,得到了芳香性顺序:THF＞BDO＞2,3-二氢呋喃＞1,3-二氧杂环戊二烯＞2,5-二氢呋喃.而且,运用TAC的电子布居分析是研究分子结构和芳香性的一种好方法.
사용Gaussian94정서포,재B3LYP/6-311++G**기조수평상대2,3-이경부남、2,5-이경부남사경부남、1,3-이양잡배무이희화분병1,3-이양잡배무이희진행료전우화,병응용결구분석、진동모식분석화전자포거분석대주제화합물진행료충분토론.응용전자포거분석,득도료방향성순서:THF＞BDO＞2,3-이경부남＞1,3-이양잡배무이희＞2,5-이경부남.이차,운용TAC적전자포거분석시연구분자결구화방향성적일충호방법.
2,3-dihydrofuran, 2,5-dihydrofuran, THF, 1,3-dioxole and 1,3-benzodioxole are fully optimized with Gaussian94 program package at B3LYP/6-311++G** level. The aromatic effect of the title compounds is discussed extensively using structural analysis, vibrational mode analysis and electron population analysis. Then the order of aromatic effect of THF ＞ BDO＞ 2,3-dihydrofuran ＞ 1,3-dioxole ＞ 2,5-dihydrofuran is obtained using total atomic charges. Moreover, electron population analysis with TAC is a good method to investigate molecular geometries and aromatic effect.