Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study

被引：1
|
作者：
Nunez-Franco, Reyes [1 ]
Jimenez-Oses, Gonzalo [1 ,2 ]
Jimenez-Barbero, Jesus [1 ,2 ,3 ]
Cabrera-Escribano, Francisca [4 ]
Franconetti, Antonio [1 ]
机构：
[1] Basque Res & Technol Alliance BRTA, CIC BioGUNE, Derio 48160, Spain
[2] Basque Fdn Sci, Ikerbasque, Bilbao 48009, Spain
[3] Univ Basque Country, Fac Sci & Technol, Dept Organ Chem 2, Leioa 48940, Bizkaia, Spain
[4] Univ Seville, Fac Quim, Dept Quim Organ, C Prof Garcia Gonzalez 1, Seville 41012, Spain
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 04期
关键词：
CHALCOGEN BONDS; CHEMICAL-SHIFTS; BASIS-SETS; HOLE; BINDING; TETRAFLUOROBORATE; CONVENTIONS; ENERGIES; EXCHANGE; SOLVENT;
D O I：
10.1039/d1cp02622d
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A multidisciplinary study is presented to shed light on how pyrylium frameworks, as pi-hole donors, establish pi-pi interactions. The combination of CSD analysis, computational modelling (ab intitio, DFT and MD simulations) and experimental NMR spectroscopy data provides essential information on the key parameters that characterize these intereactions, opening new avenues for further applications of this versatile heterocycle.
引用
收藏
页码：1965 / 1973
页数：10
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