A valence bond study of electron transfer process in alkane systems

被引：0

作者：

Lin, YH

Song, LC

Mo, YR

Wu, W ^{[1
]}

机构：

[1] Xiamen Univ, Dept Chem, Ctr Theoret Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

[2] Western Michigan Univ, Dept Chem, Kalamazoo, MI 49800 USA

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2006年 / 27卷 / 01期

关键词：

electron transfer; valence bond theory; alkane with straight chain;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electron transfer process in trans alkyl chain systems was studied by valence bond theory at BOVB and VBCIS levels. For the cation systems, the results obtained with the two methods are both in good agreements with experimental values. For the anion systems, the results obtained with VBCIS method matches fairly the experimental values, while the beta value of BOVB was higher than that of experiment. The results obtained from our study show that the valence bond theory provides a potential tool for studying the electron transfer process.

引用

页码：92 / 95

页数：4

共 20 条

[1] Distance dependence of electronic coupling through trans alkyl chains: Effects of electron correlation
Curtiss, LA
Miller, JR
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (01) : 160 - 167
[2] THEORETICAL-STUDY OF LONG-DISTANCE ELECTRONIC COUPLING IN H2C(CH2)N-2CH2 CHAINS, N = 3-16
CURTISS, LA
NALEWAY, CA
MILLER, JR
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (16) : 4050 - 4058
[3] Frisch M.J., 1998, GAUSSIAN 98
[4] NATURE OF THE DIFFERENTIAL ELECTRON CORRELATION IN 3-ELECTRON BOND DISSOCIATIONS - EFFICIENCY OF A SIMPLE 2-CONFIGURATION VALENCE-BOND METHOD WITH BREATHING ORBITALS
HIBERTY, PC
HUMBEL, S
ARCHIREL, P
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (45) : 11697 - 11704
[5] BENZYNES DEHYDROCONJUGATED MOLECULES AND INTERACTION OF ORBITALS SEPARATED BY A NUMBER OF INTERVENING SIGMA BONDS
HOFFMANN, R
IMAMURA, A
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1968, 90 (06) : 1499 - &
[6] DISTANCE DEPENDENCE OF ELECTRON-TRANSFER RATES
HUSH, NS
[J]. COORDINATION CHEMISTRY REVIEWS, 1985, 64 (MAY) : 135 - 157
[7] HUSH NS, 1986, J PHYS CHEM-US, V90, P3657
[8] ANALYSIS OF THE INTERACTIONS RESPONSIBLE FOR LONG-RANGE THROUGH-BOND-MEDIATED ELECTRONIC COUPLING BETWEEN REMOTE CHROMOPHORES ATTACHED TO RIGID POLYNORBORNYL BRIDGES
JORDAN, KD
PADDONROW, MN
[J]. CHEMICAL REVIEWS, 1992, 92 (03) : 395 - 410
[9] ON THE THEORY OF OXIDATION-REDUCTION REACTIONS INVOLVING ELECTRON TRANSFER .1.
MARCUS, RA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (05) : 966 - 978
[10] ON THEORY OF ELECTRON-TRANSFER REACTIONS .6. UNIFIED TREATMENT FOR HOMOGENEOUS AND ELECTRODE REACTIONS
MARCUS, RA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (02) : 679 - &

← 1 2 →