计算化学辅助的有机结构分析——以螺旋桨型六苯并三亚苯为例

引用本文: 巩晨旭, 王威振, 张瑞影, 王文峰, 李远明, 袁耀锋, 叶克印. 计算化学辅助的有机结构分析——以螺旋桨型六苯并三亚苯为例[J]. 大学化学, 2026, 41(4): 438-446. doi: 10.12461/PKU.DXHX202503076 shu

Citation: Chenxu Gong, Weizhen Wang, Ruiying Zhang, Wenfeng Wang, Yuanming Li, Yaofeng Yuan, Keyin Ye. Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene[J]. University Chemistry, 2026, 41(4): 438-446. doi: 10.12461/PKU.DXHX202503076 shu

计算化学辅助的有机结构分析——以螺旋桨型六苯并三亚苯为例

福州大学化学学院, 福建福州 350108

通讯作者: 李远明,E-mail:yuanming.li@fzu.edu.cn; 袁耀锋,E-mail:yaofeng_yuan@fzu.edu.cn; 叶克印,E-mail:kyye@fzu.edu.cn

基金项目:
中国高等教育学会2024年度高等教育科学研究规划课题(24LK0304)；福建省本科高校研究生教育教学研究重大项目(FBJY20230051)；福州大学研究生教育教学改革精品课程建设项目(0480-00489503)。

摘要: 有机结构分析在化学相关专业本科生和研究生课程教学中占有重要地位。传统的有机结构分析课程教学侧重于基础理论和四大谱的应用，对于前沿的科研成果和技术应用较少涉及。这些传统的有机结构分析手段在复杂分子体系的研究中具有一定的局限性，包括需要依赖高纯度的实验样品，对复杂信号峰的归属难以确定，且实验周期长、成本高。计算化学通过密度泛函理论(DFT)等方法，可以对有机分子的结构、性质和反应机理等进行理论预测。这有助于解析分子的结构和预测反应活性，并为进一步实验设计提供理论指导，减少实验的盲目性。本文以螺旋桨型六苯并三亚苯(hexabenzotriphenylene，HBTP)的有机结构分析为例，通过科研反哺教学，利用计算化学结合实验结构进行了深入探究，展示了计算化学在辅助有机结构分析中的应用。

关键词:

English

Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene

College of Chemistry, Fuzhou University, Fuzhou 350108, Fujian Province, China

Corresponding author: Yuanming Li, ; Yaofeng Yuan, ; Keyin Ye,

Received Date: 20 March 2025
Accepted Date: 21 May 2025
Available Online: 15 August 2025

Abstract: Organic structure analysis plays a crucial role in the curriculum of undergraduate and postgraduate chemistry-related programs. Traditional teaching methods in this field primarily focus on fundamental theories and the application of classical spectroscopic techniques, often neglecting the incorporation of cutting-edge scientific research and technological advancements. These conventional approaches present certain limitations when applied to complex molecular systems, particularly in their dependence on high-purity experimental samples, difficulties in interpreting complex spectral signals, and the associated lengthy experimental durations and high costs. Computational chemistry, utilizing methodologies such as density functional theory (DFT), provides theoretical predictions of organic molecular structures, properties, and reaction mechanisms. This approach aids in the elucidation of molecular structures and the prediction of reactivity, thereby offering theoretical guidance for subsequent experimental designs and reducing experimental uncertainty. This study illustrates the application of computational chemistry in organic structure analysis through a comprehensive investigation of propeller-shaped hexabenzotriphenylene (HBTP), demonstrating the integration of computational chemistry with experimental structural analysis and its implementation in educational contexts.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

计算化学辅助的有机结构分析——以螺旋桨型六苯并三亚苯为例

通讯作者: 李远明,E-mail:yuanming.li@fzu.edu.cn; 袁耀锋,E-mail:yaofeng_yuan@fzu.edu.cn; 叶克印,E-mail:kyye@fzu.edu.cn

English

Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene

Corresponding author: Yuanming Li, ; Yaofeng Yuan, ; Keyin Ye,

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

计算化学辅助的有机结构分析——以螺旋桨型六苯并三亚苯为例

通讯作者: 李远明,E-mail:yuanming.li@fzu.edu.cn; 袁耀锋,E-mail:yaofeng_yuan@fzu.edu.cn; 叶克印,E-mail:kyye@fzu.edu.cn

English

Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene

Corresponding author: Yuanming Li, ; Yaofeng Yuan, ; Keyin Ye,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

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