欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
对含Si的ptC单元CAl2Si2进行了夹心组装的理论研究, 发现当CAl2Si2与碱金属及碱土金属（M=Li, Na, K, Be , Mg, Ca）组装成夹心化合物时, 由于CAl2Si2之间强烈的熔合作用, 不能采取传统的“同夹板夹心”方式, 即[（CAl2Si2）M（CAl2Si2）]q＋的形式, 而新的“杂夹板夹心”形式（[CpM（CAl2Si2）]q＋）更适合CAl2Si2的组装. 计算结果表明, 在组装过程中, CAl2Si2的电子和结构特征得到很好的保持. 因此, 平面四配位碳单元CAl2Si2可以作为“建筑单元”构建大尺寸含平面中心碳的化合物.
英文摘要：
One of the focuses of molecular science is the theoretical and experimental investigations on the pentatomic planar coordinated carbon（ptC） molecules. This paper for the first time reported the design of sandwich-like compounds based on a Si-containing ptC unit CAl2Si2. We found that due to the strong fusion interaction between CAl2Si2 decks, the assembly of CAl2Si2 with the alkali and alkaline earth metals（M=Li, Na, K, Be, Mg, Ca）in form of the traditional “homo-deckered sandwich” scheme to form [（CAl2Si2）M（CAl2Si2）]q＋ is unstable. Instead, our recently proposed “hetero-decked sandwich” scheme can be effectively applied to CAl2Si2 to form [CpM（CAl2Si2）]q＋）. Both the “hetero-decked sandwich” and the ionic interaction play important roles in the assembly and stabilization of CAl2Si2. During the assembly, the electronic and structural features of CAl2Si2 are well kept. Thus, the ptC molecule CAl2Si2 can act as a “building block” to construct large-scale compounds that contain planar coordinated carbon centers.
同期刊论文项目
同项目期刊论文
Theoretical study on the assembly and stabilization of a silicon-doped all-metal aromatic unit SiAl3
Chemical behavior of polycyanoacetylene radicals on gaseous and ice water: A computational perspecti
Theoretical study on the methyl radical with chlorinated methyl radicals CH3-nCln (n=1, 2, 3) and CC
Assembly and stabilization of a planar tetracoordinated carbon radical CAl3Si: A way to design spin-
Theoretical mechanistic study on the radical-molecule reactions of cyanomethylidyne with PH3, H2S, a
The Si-doped planar tetracoordinate carbon (ptC) unit CAl3Si? could be used as a building block or i
Sandwich-like compounds based on the all-metal aromatic unit Al-4(2-) and the main-group metals M (M
Investigation of the typical triangular structure B-3 in boron chemistry: Insight into bare all-boro
The Effects of O2 and H2O Adsorbates on Field-Emission Properties of an (8,0) Boron Nitride Nanotube
The Si-doped planar tetracoordinate carbon (ptC) unit CAl3Si?could be used as a building block or in
Theoretical Studies of the Interaction of an Open-Ended Boron Nitride Nanotube (BNNT)with Gas Molecu
Can Donor–Acceptor Bonded Dinuclear Metallocenes Exist? A Computational Study on the Stability of Cp
Radical-molecule reaction C3H+H2O on amorphous water ice: A promising route for interstellar propyna
One-Electron Metal?Metal Bond Stabilized in Dinuclear Metallocenes: Theoretical Prediction of DBe-Li
Chemical Functionalization of Single-Walled Carbon Nanotubes (SWNTs) by Aryl Groups: A Density Funct
Functionalization of Single-Walled Carbon Nanotubes with Metalloporphyrin Complexes: A Theoretical S
Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbo
Theoretical Study of the Encapsulation of Li2Al4 Inside the Zigzag Single-Walled Carbon Nanotubes (S
Theoretical study on a class of organometallic complexes based on all-metal aromatic Ga-3(-) through
Structures and stability of lithium monosilicide clusters SiLin (n = 4-16): What is the maximum numb
Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions o
Theoretical study on the potential energy surface of the reaction of vinyl radical (C2H3.) with hydr
Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with meth
Theoretical Studies of the Interaction of an Open-Ended Boron Nitride Nanotube (BNNT) with Gas Molec
Structures and stability of lithium monosilicide clusters SiLin (n=4-16): What is the maximum number
One-Electron Metal-Metal Bond Stabilized in Dinuclear Metallocenes: Theoretical Prediction of DBe-Li
Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Singl
Understanding the Borane Analogy in AlnHn+4 (n=5-19): Unprecedented Stability of a Non-Wade-Mingos C
Theoretical Studies on the Penta-atomic Planar Coordinate Carbon Molecules [CAl3X] and [CAl3X](-) (X
Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various m
Theoretical Studies on the Conversion Mechanism Between Double-substituted Ammonium Oxides(R2HNO) an
[N3MN5](q): A Type of Low-Lying Sandwich-like Isomer on [N8M](q) Hypersurface with (M, q) = (Ni, 0),
Theoretical Prediction of the N-H and O-H Bonds Cleavage Catalyzed by the Single-Walled Silicon Carb
A theoretical study of the stability of Cu2+ ion in IM-5 zeolite and the interaction of Cu-IM-5 with
The effects of O-2 and H2O adsorbates on field-emission properties of an (8,0) boron nitride nanotub
Theoretical Study on the Sandwich-like Compounds Containing the Planar Tetracoordinate Carbon Unit C
Theoretical study of the transition metal ring functionalized tips of open-ended (5,5) boron nitride
Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reac
期刊信息
位置：