Enhanced Ferromagnetism in a Mn3C12N12H12 Sheet

Based on a recent experimental study on the Ni₃C₁₂S₁₂ sheet [J. Am. Chem. Soc. 2013 , 135, 2462] and a theoretical study on the Mn₃C₁₂S₁₂ sheet [Nanoscale­ 2013 , 5, 10404], by using density functional theory combined with a thermodynamic model, it is shown that when sulfur atoms are replaced by ?NH? groups the resulting Mn₃C₁₂N₁₂H₁₂ sheet can exhibit strong ferromagnetism with a Curie temperature of 450 K. The enhanced ferromagnetism is due to two main factors: the reduced lattice constant and nitrogen is more effective in mediating magnetic couplings through p–d exchange interactions. Furthermore, it is also confirmed that the Mn₃C₁₂N₁₂H₁₂ sheet is kinetically and thermally stable, and displays half metallicity.     

Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

Journal of Solid State Electrochemistry - The rising costs of lithium and other versatile metals which are of electrochemical importance have sprouted concerns in the electrochemical world. Sodium...     

Synthesis of 12-deoxyscalarolactone and 12-deoxyscalaradial

12-Deoxyscalarolactone and 12-deoxyscalaradial and substances related to them have been synthesized from methyl scalar-16-en-19-oate. Institute of Chemistry, Moldovan Academy of Sciences, Kishinev. Translated from Khimiya Prirodnykh Soedinenii, No. 5, pp. 499–503, September–October, 1992.     

Synthesis of 12-deoxyscalarolactone and 12-deoxyscalaradial

12-Deoxyscalarolactone and 12-deoxyscalaradial and substances related to them have been synthesized from methyl scalar-16-en-19-oate.Institute of Chemistry, Moldovan Academy of Sciences, Kishinev. Translated from Khimiya Prirodnykh Soedinenii, No. 5, pp. 499–503, September–October, 1992.     

Polyesters from 12-hydroxymethyltetrahydroabietic acid and 12-hydroxymethyltetrahydroabietanol

The polyester of 12-hydroxymethyltetrahydroabietic acid was prepared by the selfcondensation of the hydroxy acid (I) and from its methyl ester (II). The condensation reaction was studied and different catalysts investigated. The inherent viscosity of the polymers were measured and their DTA diagrams taken. A polyurethane as well as different polyesters of the diol (III) with methylene di-p-phenyl diisocyanate, terephthalic, adipic, suberic, and sebacic acids were synthesized. Mixed polyesters and polyamide ester were also prepared. The properties of the above described polymers were investigated and their behavior on DTA reported.     

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al–N and Al–P surfaces of Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al³⁺ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of PO···Al bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene-likes (chemisorption). However, the binding energies of the complexes with the Al₁₂N₁₂ nanocluster are larger than these values for the Al₁₂P₁₂ nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al₁₂N₁₂ nanocluster.     

Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages

Structural Chemistry - In the current work, the adsorption of Zolinza (ZOL) drug on B12N12 and Al12N12 nanocages was investigated using density functional theory (DFT) and time-dependent DFT...     

内含式化合物X@B12P12的结构与稳定性研究

采用B3LYP/6-31G*方法，对内含式化合物X@B₁₂P₁₂(X=Li^0/+、Na^0/+、K^0/+、Be^0/2+、Mg^0/2+、Ca^0/2+、H和He)的不同对称性构型进行了计算，讨论其最稳定构型的几何参数、布居分析、偶极矩、电离势、包含能、振动频率、能隙和自旋密度． 发现在X@B₁₂P₁₂化合物中，客体X=Li、Na^0/+、K^0/+、Mg^0/2+、Ca^0/2+和He处在偏离笼的中心0.006 nm的半径内． Be²⁺沿着C₃轴偏离中心点0.279 nm． 在Be@B₁₂P₁₂和H@B₁₂P₁₂的基态结构中，Be和H与笼上的B原子成键． 除Li@B₁₂P₁₂、 Be²⁺@B₁₂P₁₂和He@ B₁₂P₁₂外， 其余结构为C_s对称稳定构型．     

The electronic structure ofα-B12, B12P2 and B12AS2

The electronic band structures of the rhombohedral-based boron compounds -B₁₂, B₁₂P₂ and B₁₂ As₂ have been investigated along all symmetry directions. The calculations show that the band gap, in all cases, is of the order of 2 eV, which correlates with the known color of -rhombohedral boron. The materials should be intrinsic semi-conductors, as has recently been shown experimentally. The states around the band gap in -B₁₂ are dominated by the boron 2p atomic states. The bonding in the icosahedra, as illuminated by cluster calculations, is shown to be rather similar to that in the isolated B₁₂ icosahedron. Of the intericosahedron interactions, those between B(2) and B(2) atoms are the strongest and have a bond index just above unity. In B₁₂P₂ the orbitals of the P₂ moiety make a significant contribution to the valence band edge states and the conduction band edge states also incorporate considerable (55%) phosphorus 3d orbital character. In B₁₂As₂ the arsenic 4d orbitals do not have as much effect in that crystal as do the 3d orbitals in B₁₂P₂.     

Biomimetically inspired total synthesis of (12S)-12-hydroxymonocerin and (12R)-12-hydroxymonocerin

A concise asymmetric total synthesis of (12S)-12-hydroxymonocerin (1) and (12R)-12-hydroxymonocerin (2) were efficiently achieved from the known 4-bromo-2,6-dimethoxyphenol. The synthetic approach was inspired by our biomimetic synthesis of (+)-monocerin (3) and 7-O-demethylmonocerin (4). The cis-fused furobenzopyranones of 1 and 2 was efficiently constructed via an intramolecular nucleophilic trapping of a quinonemethide intermediate, which was obtained by benzylic oxidation of compound 10 using 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone (DDQ).     

内含式化合物X@Al12P12的结构与稳定性研究

采用B3LYP／6—31G*方法,对内含式化合物X@Al12P12(X=Li^0/ ,Na^0/ ,K^0/2 ,Be^0/2 ,Mg^0/2 ,Ca^0/2 ,H和He)的不同对称性构型进行计算,讨论其最稳定构型的几何参数、布居分析、偶极矩、电离势、包含能、频率、HOMO—LUMO能隙和自旋密度．发现X@Al12P12化合物中,客体X=Na^0/ ,K^0/ ,Mg和He几乎处在笼的中心,Be和Ca^0/2 处在中心附近0．033nm的半径内,Li^0/ ,Be^2 ,Mg^2 和H很大程度上偏离笼的中心位置．大部分金属内含式化合物的C3对称性构型稳定．Li^0/ 。,Be^0/2 ,Mg^2 ,Ca^2 和H与其它离子相比更易嵌入笼内形成稳定的内含式化合物．