Theoretical Calculation of Effective Exchange Integrals for One-and Two-Dimensional Poly(Phenylenemethylene) Systems. Possibilities of Organic Ferro-and Ferri-Magnetic Solids
Theoretical Calculation of Effective Exchange Integrals for One-and Two-Dimensional Poly(Phenylenemethylene) Systems. Possibilities of Organic Ferro-and Ferri-Magnetic Solids
复制标题
一维和二维聚亚苯基亚甲基体系有效交换积分的理论计算。
DOI：
10.1080/10587259608042171
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发表时间：
1996
影响因子：
0.7
通讯作者：
K. Yamaguchi
中科院分区：
文献类型：
--
作者：
D. Yamaki;S. Yamada;G. Maruta;T. Kawakami;W. Mori;K. Yamaguchi
摘要对一维和二维聚亚苯基亚甲基进行了从头算超高频、密度泛函、CASSCF和半经验INDO计算，以阐明有效交换积分随分子连接性、团簇尺寸和空穴（电子）掺杂的变化。UCCSD（T）和DFT/4- 31 G的铁磁有效交换积分表明，间亚苯基双（亚甲基）的铁磁有效交换积分约为400 cm−1。研究了空穴掺杂聚卡宾的高自旋基态，表明通过聚卡宾与间隔基（电子给体或受体）之间的单电子转移，有可能获得高Tc的有机亚铁磁体.
Abstract Ab initio post UHF, DFT, CASSCF and semiempirical INDO calculations were carried out for one-and two-dimensional poly(phenylenmethylene) in order to elucidate variations of the effective exchange integrals with molecular connectivity, cluster size and hole (electron) doping. It was shown that the ferromagnetic effective exchange integrals by UCCSD(T) and DFT/4–31G are about 400 cm−1 for m-phenylene bis(methylene). The nigh-spin ground states of hole-doped polycarbenes were also studied, indicating a possibility of obtaining the high Tc organic ferrimagnets induced by the one electron transfer between polycarbene and spacer (electron donor or acceptor).
影响因子：
2.8
作者：
G. Habermehl
通讯作者：
G. Habermehl