贵州大学学报（自然科学版）
貴州大學學報（自然科學版）
귀주대학학보（자연과학판）
JOURNAL OF GUIZHOU UNIVERSITY(NATURAL SCIENCE)
2010年
3期
32-39
,共8页
平面四价碳%密度泛函理论%核无关化学位移
平麵四價碳%密度汎函理論%覈無關化學位移
평면사개탄%밀도범함이론%핵무관화학위이
Planar Tetracoordinate Carbon%Density Functional Theory%nucleus independent chemical shifts
本文预测一类由碱土金属包围的含平面四价碳的新化合物,通过原子轨道分析和对键临界点的拓扑电子密度分析分别研究了其电荷稳定和成键情况.并且研究了分子的磁性质.这些包含平面四价碳的分子体系通过电子和力学性质得以稳定.D4h Si4B4H4还可以用来稳定平面四价氮离子.
本文預測一類由堿土金屬包圍的含平麵四價碳的新化閤物,通過原子軌道分析和對鍵臨界點的拓撲電子密度分析分彆研究瞭其電荷穩定和成鍵情況.併且研究瞭分子的磁性質.這些包含平麵四價碳的分子體繫通過電子和力學性質得以穩定.D4h Si4B4H4還可以用來穩定平麵四價氮離子.
본문예측일류유감토금속포위적함평면사개탄적신화합물,통과원자궤도분석화대건림계점적탁복전자밀도분석분별연구료기전하은정화성건정황.병차연구료분자적자성질.저사포함평면사개탄적분자체계통과전자화역학성질득이은정.D4h Si4B4H4환가이용래은정평면사개담리자.
A new family of molecules containing planar tetracoordinate carbon enclosed by group 14 elements was reported. The electronic stabilization and bonding situation were studied through the analyses of molecular orbitals and the electron density at bond critical points. The magnetic properties were also investigated. These square planar systems containing planar tetracoordinate carbon centers, which were stabilized by both electronic and mechanical factors, were reported for the first time. The D4h Si4B4H4 can also be applied to stabilize planar tetracoordinate nitrogen.
