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| 论文编号: |
122214O120120257 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
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| 英文论文题目: |
DFT Study of Iron Carbonyl Clusters
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| 论文题目英文: |
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| 作者: |
李强
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| 论文出处: |
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| 刊物名称: |
第十六届全国催化学术会议论文集
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| 卷: |
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| 期: |
1 |
| 页: |
1692-1692 |
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| 摘要: |
Homoleptic transition metal carbonyls are widely used compounds with various applications
especially in modern organometallic chemistry1
. Among homoleptic transition metal carbonyls, iron
carbonyl clusters and their derivatives have been extensively used in gas-phase ion chemistry, organic
synthesis as well as biological systems
2
. Understanding the structures and bonding of iron carbonyl
clusters with the degree of coordination saturation is a fundamental in organometallic chemistry3
. The
geometries of different states for di-iron carbonyls have been systematically computed at the level of
density functional theory with the Gaussian 09 program. The temperature and pressure’s effects on
clusters have been considered by using ab initio atomistic thermodynamic calculations
4
. Not only the
stable geometries and magnetic properties about di-iron carbonyls have obtained, but also a novel
adsorption/desorption way as well as the phase diagram have been found and made. Ferro(i)magnetic,
antiferromagnetic and diamagnetic structures have also been found for the di-iron carbonyls. At last, the
phase diagram gives us more information about the stability of di-iron carbonyls within different
temperatures and pressures. |
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