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2 results on '"Huixue Li"'

1. Lithium bond structures of HnY (n=2, 3; Y=O, S, N)⋯LiNH2 and the abnormal blue shift of N-Li bond.

Author

Kun Yuan, YuanCheng Zhu, YanZhi Liu, ZhiFeng Li, XiaoNing Dong, XiaoFeng Wang, HuiXue Li, and Ji Zhang

Subjects
LITHIUM, FREQUENCIES of oscillating systems, RESONANCE, MATHEMATICAL transformations, PHYSICAL & theoretical chemistry
Abstract

The optimized geometries of the complexes between HnY (n=2, 3; Y=O, S, N) and LiNH2 have been calculated at the B3LYP/6-311++G** and MP2/6-311++G** levels, Three stable complexes were obtained. Frequency analysis showed that the enlarged 2N-4Li presents the abnormal blue shift in three complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy (ZPE) corrections of complex I-III is -58.65, -31.66 and -69.59 kJ·mol-1 (MP2), respectively. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the H2O⋯LiNH2 (complex I) and H3N⋯;LiNH2 (complex III) are formed with coexisting σ-s and n-s type lithium bond interactions, complex II is formed with w-s type lithium bond interaction between HnY (n=2,3; Y=O, N) and LiNH2, and H2S⋯LiNH2 (complex II) is formed with π-s type lithium bond interaction between H2S and LiNH2. Natural resonance theory (NRT) and atom in molecule (AIM) theory have also been studied to investigate the bond order and topological properties of the lithium bond structures. [ABSTRACT FROM AUTHOR]

Published
2008
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2. Theoretical study of the effects of different substituents of tetrathiafulvalene derivatives on charge transport

Author

Zhi-Feng Li, HuiXue Li, and Wang Xiaofeng

Subjects
Multidisciplinary, Charge (physics), Crystal structure, chemistry.chemical_compound, Atomic orbital, chemistry, Chemical physics, Computational chemistry, Density functional theory, Chemical stability, Polarization (electrochemistry), Benzene, General, Tetrathiafulvalene
Abstract

Density functional theory calculations were carried out to investigate the charge transfer of four tetrathiafulvalene derivatives. Perfluorination of dibenzo-tetrathiafulvalene (DB-TTF) increased the reorganization energy and was considered disadvantageous for the charge-transport process. Fluorination lowered the frontier orbitals of the compound, favoring electron—rather than hole-transport due to the low injection barrier. While intra-ring substitution of carbons of benzene with N atoms did not increase the reorganization energy, it enforced thermodynamic stability and decreased the charge injection barrier due to lowering the frontier orbital. Calculation results also showed that introduction of NH2 to DB-TTF can change the crystal structure and charge mobility, thus providing a method with which to promote ɛ-stacked structures. Calculation of charge transfer integrals using site energy correction methods was found to be more suitable for perfluorinated DB-TTF because it exhibits remarkable polarization effects.

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