CAJ | 학술논문

使用B3LYP/TZVP//B3LYP/aug-cc-pVTZ方法系统研究了饱和烷烃分子CnH2n+2(n=4-6)的轨道电子动量光谱,比较了同分异构体CnH2n+2(n=4-6)对轨道动量分布的影响.结合二维空间分析方法对电子在坐标空间中的密度分布进行了系统的研究.计算结果表明,最内价壳层电荷分布主要由s电子贡献,第二近邻芯价壳层则主要由p电子贡献,而其余的价壳层则为sp杂化.最内价轨道表现出最大的谱线强度并且远大于其它轨道的谱线强度,而且正烷烃的谱线强度要大于异烷烃等同分异构体的谱线强度,表现出了明显的与甲基移动的个数有关的性质.
사용B3LYP/TZVP//B3LYP/aug-cc-pVTZ방법계통연구료포화완경분자CnH2n+2(n=4-6)적궤도전자동량광보,비교료동분이구체CnH2n+2(n=4-6)대궤도동량분포적영향.결합이유공간분석방법대전자재좌표공간중적밀도분포진행료계통적연구.계산결과표명,최내개각층전하분포주요유s전자공헌,제이근린심개각층칙주요유p전자공헌,이기여적개각층칙위sp잡화.최내개궤도표현출최대적보선강도병차원대우기타궤도적보선강도,이차정완경적보선강도요대우이완경등동분이구체적보선강도,표현출료명현적여갑기이동적개수유관적성질.
Orbital electron momentum spectroscopies for saturated alkanes CnH2n+2 (n=4-6) were systematically studied using the B3LYP/TZVP//B3LYP/aug-cc-pVTZ model. The effect of saturated alkanes CnH2n+2 (n=4-6) isomers on orbital momentum distributions was analyzed. Electronic density distributions of coordinate space were systematically investigated by dual space analysis. The results indicate that the innermost valence orbitals are s-dominated whereas the next innermost valence orbitals exhibit p-dominant orbital profiles. The other valence orbitals are sp-mixed because of strong chemical bonding. The relative intensity of innermost valence orbitals is far larger than that of other orbitals.Furthermore, the relative intensity of n-alkane is larger than that of iso-alkane, which indicates that there is an obvious correlation between the relative intensity and the number of migrated methyls.