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¹H NMR: Long-Range Coupling

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...

Aromatic Hydrocarbon Anions: Structural Overview

Aromatic Hydrocarbon Anions: Structural Overview

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...

Frost Circles for Different Conjugated Systems

Frost Circles for Different Conjugated Systems

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.

Noncovalent Attractions in Biomolecules

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...

Noncovalent Attractions in Biomolecules

Noncovalent Attractions in Biomolecules

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...

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Updated: Jan 8, 2026

Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions

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Published on: July 30, 2017

芳香族二成分錯体における非共有結合性相互作用の探求

Joseph C Bear¹, Jeremy K Cockcroft², Alexander Rosu-Finsen²

¹School of Life Sciences, Pharmacy and Chemistry, Kingston University Penrhyn Road Kingston upon Thames KT1 2EE UK.

|December 12, 2025

まとめ

この要約は機械生成です。

フッ素化芳香族化合物の系統的なハロゲン置換は、p-キシレンとの共結晶構造に影響を与える。重いハロゲンはハロゲン結合を促進し、固体構造の調整可能性を可能にし、結晶設計を進歩させる。

キーワード:

芳香族二成分錯体非共有結合性相互作用ハロゲン結合 π-スタッキング共結晶固体構造結晶工学フッ素化芳香族 p-キシレン

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Preparation of a Corannulene-functionalized Hexahelicene by CopperI-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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科学分野:

固体化学
超分子化学
材料科学

背景:

弱い相互作用を持つ結晶構造の予測は困難である。
ハロゲン結合およびπスタッキングは、結晶工学における主要な非共有結合性相互作用である。
フッ素化芳香族化合物は、調整可能な電子的および立体的特性を提供する。

研究の目的:

p-キシレンとの共結晶形成におけるハロゲン置換効果を調査する。
πスタック系からハロゲン結合系への構造進化を特徴づける。
これらの共結晶における相挙動および分子間相互作用を探求する。

主な方法:

熱分析のための示差走査熱量測定(DSC)。
相挙動のための温度可変粉末X線回折(VT-PXRD)。
詳細な構造決定のための単結晶X線回折(SXD)。

主要な成果:

カラム状πスタック付加体(Cl)からハロゲン結合構造(Br, I)への遷移を観察した。
カラム状1:1付加体は、双極子および立体効果により複雑な相挙動を示した。
重いハロゲンとの離散的なハロゲン-π相互作用(η², η⁶)を同定した。
ハロゲン結合を介して反強誘電性秩序を持つ1:2共結晶を形成した。

結論:

ハロゲン置換は、固体構造および非共有結合性相互作用を効果的に調整する。
予測的な共結晶設計のための弱い分子間力に関する洞察を提供する。
機能性結晶性材料の作成におけるハロゲン結合の有用性を示す。