scholarly journals Discovery of interstellar 3-cyano propargyl radical, CH2CCCN

2021 ◽  
Author(s):  
C. Cabezas ◽  
M. Agúndez ◽  
N. Marcelino ◽  
B. Tercero ◽  
J. R. Pardo ◽  
...  
Keyword(s):  
Propargyl Radical

Absolute photoionization cross-section of the propargyl radical

2012 ◽  
Vol 136 (13) ◽  
pp. 134307 ◽  
Author(s):  
John D. Savee ◽  
Satchin Soorkia ◽  
Oliver Welz ◽  
Talitha M. Selby ◽  
Craig A. Taatjes ◽  
...  
Keyword(s):  
Cross Section ◽  
Photoionization Cross Section ◽  
Propargyl Radical

Reaction between propargyl radical and 1,3-butadiene to form five to seven membered rings. Theoretical study

2016 ◽  
Vol 168 ◽  
pp. 331-341 ◽  
Author(s):  
Daniela Trogolo ◽  
Andrea Maranzana ◽  
Giovanni Ghigo ◽  
Glauco Tonachini
Keyword(s):  
Theoretical Study ◽  
Propargyl Radical

Crystalline Monomeric Allenyl/Propargyl Radical

2017 ◽  
Vol 139 (44) ◽  
pp. 15620-15623 ◽  
Author(s):  
Max M. Hansmann ◽  
Mohand Melaimi ◽  
Guy Bertrand
Keyword(s):  
Propargyl Radical

scholarly journals Detection of the propargyl radical at 3 mm

2021 ◽  
Author(s):  
M. Agundez ◽  
N. Marcelino ◽  
C. Cabezas ◽  
R. Fuentetaja ◽  
B. Tercero ◽  
...  
Keyword(s):  
Propargyl Radical

scholarly journals A STUDY OF THE ALKYLPROPARGYL RADICAL ELECTRON STRUCTURES IN THE FRAMEWORK OF QTAIM

2020 ◽  
pp. 46-52
Author(s):  
Елена Михайловна Чернова ◽  
Андрей Анатольевич Репин ◽  
Владимир Владимирович Туровцев ◽  
Юрий Димитриевич Орлов
Keyword(s):  
Quantum Theory ◽  
Electron Density ◽  
Spin Density ◽  
Classical Theory ◽  
Propargyl Radical ◽  
Significant Volume

Методом DFT B3LYP/6-311++G(3df,3pd) найдено распределение электронной плотности соединений гомологического ряда пропаргильных радикалов. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование их электронного строения, выделен радикальный центр и отмечена делокализация спиновой плотности по значительному объему радикалов, что можно объяснить в рамках классической теории как суперпозицию структур. The electron density of the homologues of the propargyl radical series were found by DFT B3LYP/6-311++G(3df, 3pd) method. Within the “quantum theory of atoms in a molecules” (QTAIM) their electron structures were studied, radical centres were specified and it was shown that the spin density was delocalized over a significant volume of radicals. This phenomenon can be explained in the framework of classical theory as a superposition of structures.

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