| 刘艳春1，韩立志1，吴水星1，孙振范1*，苏忠民1，.并苯配体夹心体系Tin(n-acene)2的分子结构
及金属-金属键的理论研究[J].海南师范大学学报自科版,2018,31(4):355-363 |
| 并苯配体夹心体系Tin(n-acene)2的分子结构
及金属-金属键的理论研究 |
| Theoretical Study on Sandwich Complexes Tin （n-acene）2and Their Metal-Metal Bondings |
| |
| DOI：10.12051/j.issn.1674-4942.2018.04.001 |
| 中文关键词: 并苯 钛原子 金属-金属键 成键分析 密度泛函理论 |
| 英文关键词: polyacene titanium metal-metal bonding bonding analyses density functional theory |
| 基金项目:海南省自然科学基金（20152032，217115）；海南师范大学博士科研启动资助项目 |
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| 中文摘要: |
| 基于B88P86/ZORA-TZP 理论方法，研究并苯配体夹心多金属体系。优化Ti（n n-acene）2
（n = 2，3，4）的各种可能的分子结构，并考虑电子多重度，讨论分子的稳定性。根据分子轨道特性
和三重态下的自旋密度分布等，分析各稳定构型的电子结构。计算Ti—Ti 原子间的Mayer、Wiberg、
Nalewajski-Mrozek 键级指数，并辅以NPA、AIM 计算的钛原子电荷，着重讨论Ti—Ti 原子间的成键情
况。所有Ti（n n-acene）（2 n = 2，3，4）体系中相邻金属原子间的Ti—Ti键基本都为单键，部分情况具有
双键特性。D2h Ti（3 An）（2 Singlet）中三个钛原子间存在明显的电子离域特性。此类分子有望用于电
子或自旋电子输运方面的材料开发。 |
| 英文摘要: |
| Based on the theoretical method B88P86/ZORA-TZP, the complexes with polymetal sandwiched between two
polyacene ligands were studied in this paper. Possible structural configurations for Tin （n-acene）2 were optimized by consid⁃
ering different spin multiplicities, and their relative stabilities were discussed. The molecular orbitals of stable singlet con⁃
figurations and the spin density distributions of stable triplet ones were drawn to explain the electronic structures. The three
types of bond indices, respectively based on Mayer, Wiberg and Nalewajski-Mrozek methods, were calculated, while two
types of atomic charges, respectively based on NPA and AIM, were analyzed. Accordingly, the metal-metal bondings of
each Ti-Ti pairs were emphasized. Each Ti-Ti bonds in all Tin （n-acene）2（n = 2,3,4）systems were single bonds, with few
exceptions of possible doubly bonding features. D2h Ti3（An）2（Singlet）carried good electron delocalization spreading
through the three Ti atoms. This type of sandwiched complexes EMAC（extended matel atom chain）might be deserving of
prospective experiment in the field of electronic or spintronic transport. |
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