C60piperidine复合物:一个优秀的模型系统,用于评估富勒烯和和有机分子之间的非共价相互作用的计算方法
Yu Zhang1, Weizhou Wang1, Yi-Bo Wang2
1College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471934, China.
The Journal of chemical physics
|December 2, 2025
概括
这项研究对富勒C60和皮佩里丁相互作用的计算方法进行了基准测试. 函数 ωB97M-V 显示了计算非对应相互作用的最高准确性,超过了许多密度函数理论方法.
科学领域:
- 计算化学是一种计算化学.
- 超分子化学 超分子化学
- 材料科学是一种材料科学.
背景情况:
- 富勒和和有机分子通过各种非共价相互作用形成复合体.
- 准确的计算方法对于理解这些相互作用至关重要.
- C60-piperidine复合体作为评估计算准确性的模型系统.
研究的目的:
- 评估53种低成本计算方法的准确性,用于预测富勒烯C60和皮佩里丁之间的非对应相互作用能量.
- 为此类系统确定最准确和最具成本效益的计算方法.
主要方法:
- 使用结合集群理论计算的基准相互作用能量,用单,双和扰动三次激发[CCSD(T]推算到完整的基础集 (CBS) 极限.
- 评估了49种密度函数理论 (DFT) 方法和4种其他低成本方法与CCSDT/CBS基准的性能.
- 分析了基于计算的相互作用能量的绝对误差大小的准确性.
主要成果:
- 在测试方法中, ωB97M-V 功能表现出最高的准确性,误差低于 0.20 kcal/mol.
- 与DFT-D3相比,DFT-D4总体上提高了准确性,即使是基本的DFT-D也超过了DFT-D3.
- 其他几个函数,包括B97M-V, ωB97X-V和B3LYP-D4,也表现出很好的准确性 (误差<0.50 kcal/mol).
结论:
- 强烈建议使用 ωB97M-V 函数来准确和高效地计算富勒烯和和有机分子之间的非共价相互作用.
- 这项工作为未来在这一领域的计算研究提供了可靠的基础.
- 低成本的DFT方法,特别是那些具有分散校正的方法,可以实现富勒烯分子相互作用的高精度.
更多相关视频
13:58Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
Published on: September 28, 2016
12.2K
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
8.0K
相关概念视频
01:18Aromatic Hydrocarbon Cations: Structural Overview
3.6K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
Removing one hydrogen from the intervening CH2 group...
3.6K
01:18Aromatic Hydrocarbon Anions: Structural Overview
3.5K
Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...
Due to the absence of continuous...
3.5K
01:24π Molecular Orbitals of 1,3-Butadiene
11.2K
Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
11.2K
02:30Stability of Substituted Cyclohexanes
14.6K
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
14.6K
02:11Conformations of Cyclohexane
15.1K
Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
15.1K
01:18Frost Circles for Different Conjugated Systems
3.5K
The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
3.5K