Is It Conjugated or Not? The Theoretical and Experimental Electron Density Map of Bonding in p-CH3CH2COC6H4-C≡C-C≡C-p-C6H4COCH3CH2

被引：1

作者：

Starynowicz, Przemyslaw ^{[1
]}

Berski, Slawomir ^{[1
]}

Gulia, Nurbey ^{[1
]}

Osowska, Karolina ^{[1
]}

Lis, Tadeusz ^{[1
]}

Szafert, Slawomir ^{[1
]}

机构：

[1] Univ Wroclaw, Dept Chem, 14 F Joliot Curie, PL-50383 Wroclaw, Poland

来源：

MOLECULES | 2020年 / 25卷 / 19期

关键词：

polyynes; density map; single-crystal X-ray diffraction; theoretical calculations; electron localization function; MOLECULAR-ORBITAL METHODS; CHARGE-DENSITY; TOPOLOGICAL ANALYSIS; POLYYNEDIYL CHAINS; X-RAY; CARBON; MODEL; LOCALIZATION; STABILITY; CARBYNE;

D O I：

10.3390/molecules25194388

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The electron density of p-CH3CH2COC6H4-C equivalent to CC equivalent to C-p-C6H4COCH3CH2 has been investigated on the basis of single-crystal X-ray diffraction data collected to high resolution at 100 K and from theoretical calculations. An analysis of the X-ray data of the diyne showed interesting "liquidity" of electron distribution along the carbon chain compared to 1,2-diphenylacetylene. These findings are compatible with the results of topological analysis of Electron Localization Function (ELF), which has also revealed a larger (than expected) concentration of the electron density at the single bonds. Both methods indicate a clear pi-type or "banana" character of a single bond and a significant distortion from the typical conjugated structure of the bonding in the diyne with a small contribution of cumulenic structures.

引用

页数：11

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