A theoretical study of hydrogen and chlorine transfer reactions from fluorine- and chlorine-substituted methanes by F3C˙ radicalsElectronic supplementary information (ESI) available: Vibrational frequencies, partition functions, hindered rotational barriers, imaginary frequencies, electronic charge distributions, polarity variation and reaction enthalpies for reactants, transition structures and products. See http://www.rsc.org/suppdata/cp/b1/b110897b/

2002 ◽  
Vol 4 (14) ◽  
pp. 3341-3349 ◽  
Author(s):  
Adriana C. Olleta ◽  
Silvia I. Lane
Keyword(s):  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Transfer Reactions ◽  
Supplementary Information ◽  
Partition Functions ◽  
Electronic Charge ◽  
Charge Distributions ◽  
Rotational Barriers ◽  
Transition Structures

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

scholarly journals A combined experimental and theoretical study on the reactivity of nitrenes and nitrene radical anions

2022 ◽  
Vol 13 (1) ◽  
Author(s):  
Yujing Guo ◽  
Chao Pei ◽  
Rene M. Koenigs
Keyword(s):  
Radical Anion ◽  
Room Temperature ◽  
Theoretical Study ◽  
Transition Metal Catalysts ◽  
Transfer Reactions ◽  
Mechanistic Studies ◽  
Reaction Conditions ◽  
Nitrene Transfer ◽  
Triplet Nitrene ◽  
Nitrogen Bonds

AbstractNitrene transfer reactions represent one of the key reactions to rapidly construct new carbon-nitrogen bonds and typically require transition metal catalysts to control the reactivity of the pivotal nitrene intermediate. Herein, we report on the application of iminoiodinanes in amination reactions under visible light photochemical conditions. While a triplet nitrene can be accessed under catalyst-free conditions, the use of a suitable photosensitizer allows the access of a nitrene radical anion. Computational and mechanistic studies rationalize the access and reactivity of triplet nitrene and nitrene radical anion and allow the direct comparison of both amination reagents. We conclude with applications of both reagents in organic synthesis and showcase their reactivity in the reaction with olefins, which underline their markedly distinct reactivity. Both reagents can be accessed under mild reaction conditions at room temperature without the necessity to exclude moisture or air, which renders these metal-free, photochemical amination reactions highly practical.

Rotational Barriers of Substituted BIPHEP Ligands: A Comparative Experimental and Theoretical Study

2016 ◽  
Vol 2016 (30) ◽  
pp. 5123-5126 ◽  
Author(s):  
Golo Storch ◽  
Frank Maier ◽  
Pablo Wessig ◽  
Oliver Trapp
Keyword(s):  
Theoretical Study ◽  
Rotational Barriers
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