Revealing the Polarizability of Organic Fluorine in the Trifluoromethyl Group: Implications in Supramolecular Chemistry

被引：67

作者：

Hathwar, Venkatesha R. ^{[1
,2
]}

Chopra, Deepak ^{[3
]}

Panini, Piyush ^{[3
]}

Row, T. N. Guru ^{[4
]}

机构：

[1] Aarhus Univ, Ctr Mat Crystallog, Dept Chem, DK-8000 Aarhus C, Denmark

[2] Aarhus Univ, Ctr Mat Crystallog, iNano, DK-8000 Aarhus C, Denmark

[3] IISER, Dept Chem, Crystallog & Crystal Chem Lab, Bhopal 462066, India

[4] IISc, SSCU, Bangalore 560012, Karnataka, India

来源：

CRYSTAL GROWTH & DESIGN | 2014年 / 14卷 / 11期

关键词：

CENTER-DOT-O=C; ELECTROSTATIC INTERACTION ENERGIES; EXPERIMENTAL CHARGE-DENSITY; N-METHYLACETAMIDE DIMERS; HYDROGEN-BOND; DEFINITION; FORMAMIDE; CRYSTALS; STRENGTH;

D O I：

10.1021/cg501240r

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The experimental evidence for the polarization of the electron density on the fluorine atom of the trifluoromethyl group in the crystal results in the formation of an electron deficient region. This facilitates F......F halogen bond formation along with the subsequent presence of short C - H...F intermolecular contacts (rare geometry) which are a significant electronic and structural feature. This study proves that such an interaction has a substantial "electrostatic contribution". It breaks the long-accepted lore that organic fluorine is not polarizable.

引用

页码：5366 / 5369

页数：4

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