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：
运用密度泛函B3LYP方法,在6-311G（d,p）基组水平上对平面型1-氯蒽醌二聚体进行构型优化,得到了6种稳定构型.在MP2/6-311＋G（d,p）水平上计算了这6种构型分子的能量,并进行了基组重叠误差（BSSE）校正.通过分子静电势讨论了该类分子间弱相互作用的本质,用＂分子中原子（AIM）＂理论对分子间化学键的性质进行了电子密度拓扑分析.结果表明：二聚1-氯蒽醌的平行构型比T型构型稳定,1-氯蒽醌二聚体中分子间的相互作用都是具有静电性质的弱相互作用,电子受体的静电势变化总值可作为分子间化学键强弱的指标.
英文摘要：
The geometries of planar 1-chlorine anthraquinone dimers were optimized at B3LYP/6-311G（d,p） and six stable dimers were gotten. The interaction energies and corrected BSSE were calculated at MP2/6-311＋G（d,p）. The nature of intermolecular bonds in 1-chlorine anthraquinone dimers were discussed based on the molecular electrostatic potential. The electron density topological analysis of intermolecular bonds were investigated by ＂Atoms in Molecules＂ theory. The calculated results indicates that the intermolecular bonds in 1-chlorine anthraquinone dimers are all weak interactions with electrostatic properties; The interactions in parallel configurations are stronger than those in T-shape configurations; The electrostatic changes of electron-acceptors could be used as a measure of the strength of intermolecular bonds.
同期刊论文项目
同项目期刊论文
Influences of Al, Ti and Nb doping on the structure and hydrogen storage property of Mg(BH4)2(001) s
Enhancing sigma/pi-type copper(I) center dot center dot center dot thiophene interactions by metal d
The enhancing effects of group V sigma-hole interactions on the F center dot center dot center dot O
Enhancing Effects of Electron-Withdrawing Groups and Metallic Ions on Halogen Bonding in the YC6F4X&
Improvement in dehydrogenation performance of Mg(BH4)2·2NH3 doped with transition metal: First-princ
The competition of Yo and Xn halogen bonds to enhance the group V sigma-hole interaction in the NCYo
Influences of the substituents on the M-M bonding in Cp4Al4 and Cp2M2X2 (M = B, Al, Ga; Cp = C5H5, X
Interplay between halogen bonds and hydrogen bonds in OH/SH center dot center dot center dot HOX cen
Cation center dot center dot center dot pi interactions: QTAIM and NBO studies on the interaction of
N center dot center dot center dot I Halogen Bonding Interactions: Influence of Lewis Bases on Their
Influence of the Li Interaction on the H/X Interactions in HOLiC6H6HOX/XOH (X=F, Cl, Br, I) Complexe
Bonding analysis of the donor-acceptor sandwiches CpE-MCp (E = B, Al, Ga; M = Li, Na, K; Cp = eta(5)
Enhancing Effects of Electron-withdrawing Groups and Metallic Ions on Halogen Bonding in the YC6F4X.
Substituent effects on the intramolecular hydrogen bond in 1-hydroxyanthraquinone: AIM and NBO analy
Reaction mechanism of CH(3)Ma parts per thousand MCH3 (M=C, Si, Ge) with C2H4: [2+1] or [2+2] cycloa
Nature of E-E bonds in heavier ditetrel alkyne analogues ArEEAr (Ar = C6H3-2,6(C6H3-2,6-Pr-2(i))(2);
Nature of the M-M bonding (M = Cr, Mo, and W) in [CpM(CO)(3)](2): Covalent single bond or noncovalen
Influence of titanium and nickel dopants on the dehydrogenation properties of Mg(AlH4)(2): Electroni
Influence of Cr/Zr doping on the electronic structure and hydrogen storage properties of the Mg2Ni (
Electron Structure of Arx ' ZnZnArx ' (Arx ' = C6H3-2, 6-(C6H5)(2)) Determined from ELF and NBO Data
Reactions of CH3SH and CH3SSCH3 with Gas-Phase Hydrated Radical Anions (H2O)(n)(center dot-), CO2 ce
期刊信息
位置：