Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments

2017 ◽  
pp. 1943-1994
Author(s):  
Igor Schapiro ◽  
Patrick Zakhia El-Khoury ◽  
Massimo Olivucci
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Photochemical Reaction ◽  
Complex Environments ◽  
Isolated Molecules

Understanding propyl cyanide and its isomers formation: ab initio study of the spectroscopy and reaction mechanisms

2019 ◽  
Vol 21 (42) ◽  
pp. 23375-23384 ◽  
Author(s):  
Boutheïna Kerkeni ◽  
Victoria Gámez ◽  
Maria Luisa Senent ◽  
Nicole Feautrier
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Galactic Center ◽  
Theoretical Studies ◽  
Ab Initio Study ◽  
Star Forming ◽  
Branched Structures ◽  
Experimental And Theoretical Studies

Recent detection of propyl cyanide (C3H7CN) toward the Galactic Center star-forming source Sagittarius B2(N) with both linear and branched structures has stimulated many experimental and theoretical studies.

7 Tetrazine-Based Cycloadditions in Click Chemistry

2022 ◽  
Author(s):  
W. Kuba ◽  
M. Wilkovitsch ◽  
J. C. T. Carlson ◽  
H. Mikula
Keyword(s):  
Reaction Mechanisms ◽  
Chemical Biology ◽  
Bond Cleavage ◽  
Therapeutic Strategies ◽  
Complex Environments ◽  
Bioorthogonal Chemistry ◽  
Bioorthogonal Reaction ◽  
Low Concentrations ◽  
Time Critical

AbstractThe spontaneous cycloaddition of tetrazines with a number of different dienophiles has become a powerful tool in chemical biology, in particular for the biocompatible conjugation and modification of (bio)molecules. The exceptional reaction kinetics made these bioorthogonal ligations the methods of choice for time-critical processes at very low concentrations, facilitating controlled molecular transformations in complex environments and even in vivo. The emerging concept of bond-cleavage reactions triggered by tetrazine-based cycloadditions enabled the design of diagnostic and therapeutic strategies. The tetrazine-triggered activation of prodrugs represents the first bioorthogonal reaction performed in humans, marking the beginning of the era of clinical translation of bioorthogonal chemistry. This chapter provides an overview of the synthesis and reactivity of tetrazines, their cycloadditions with various dienophiles, and transformations triggered by these reactions, focusing on reaction mechanisms, kinetics and efficiency, and selected applications.

Computational Investigation of Photochemical Reaction Mechanisms

ChemInform ◽  
2006 ◽  
Vol 37 (34) ◽  
Author(s):  
Lluis Blancafort ◽  
Francois Ogliaro ◽  
Massimo Olivucci ◽  
Michael A. Robb ◽  
Michael J. Bearpark ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Photochemical Reaction ◽  
Computational Investigation
Sign in / Sign up

Export Citation Format

Share Document