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Furan의 2-치환체에 대한 conformation에 관한 연구
金時俊,全容求 漢陽大學校敎養學部 1976 硏究論文集 Vol.- No.1
2-formyl furan, 2-acetyl furan, chloro-2-furyl ketone의 conformation 에 관하여 擴張 Huckel 分子軌道法 計算을 실시하였다. 計算 結果는 conformation이 trans型인 것이 cis型 보다 더 安定하다. 이 安定化에너지의 대부분은 정전기적인 原子間의 힘에 기인하는 것임을 밝혔다. The conformation of 2-formyl furan, 2-acetyl furan and chloro-2-furyl ketone have been studied from extended Huckel molecular orbital calculations. The results show that the trans-conformation of the ?? bond is favored compared with that of cis-conformation, ?? The major part of the stabilization energies can be accounted for by the electrostatic energies between the atoms involved.
Co_2(CO)_6(C_2H_2)과 Fe_2(CO)_6(C_2H_2)착물에 대한 분자궤도론적 연구
전용구,박인재,김자홍 全北大學校 科學敎育硏究所 1985 과학과 과학교육 논문지 Vol.10 No.-
The molecular orbital of Co_2(CO)_6(C_2H_2) and Fe_2(CO)_6(C_2H_2) complexes have been studied theoritically using Extended Hu¨ckel method.(EHT-spd) The two alternative geometries of perpendicular and parallel-bonded dinuclear transition-metal acetylene complexes have different electronic requirements. The perpendicular acetylene as a neutral four-electron donor, two π electron donated to each metal. For the parallel acetylene as a dianion that still only contributes two electrons to each metal center. AM(CO)_3 is isolobal with CH, the perpendicular complexes should be organic molecule tetrahedrane and the parallel acetylene complexes should be analogous to cyclobutadiene.