Ab Initio Methods in the Study of Reaction Mechanisms - Their Role and Perspectives in Medicinal Chemistry

2005 ◽  
pp. 155-176
Author(s):  
Mikael Peräkylä
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Medicinal Chemistry ◽  
Ab Initio Methods

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

scholarly journals Applications of organocatalysed visible-light photoredox reactions for medicinal chemistry

2018 ◽  
Vol 14 ◽  
pp. 2035-2064 ◽  
Author(s):  
Michael K Bogdos ◽  
Emmanuel Pinard ◽  
John A Murphy
Keyword(s):  
Pharmaceutical Industry ◽  
Transition Metals ◽  
Visible Light ◽  
Reaction Mechanisms ◽  
General Class ◽  
Medicinal Chemistry ◽  
Organic Dyes ◽  
General Reaction ◽  
High Degree ◽  
Synthetic Medicinal

The focus of this review is to provide an overview of the field of organocatalysed photoredox chemistry relevant to synthetic medicinal chemistry. Photoredox transformations have been shown to enable key transformations that are important to the pharmaceutical industry. This type of chemistry has also demonstrated a high degree of sustainability, especially when organic dyes can be employed in place of often toxic and environmentally damaging transition metals. The sections are arranged according to the general class of the presented reactions and the value of these methods to medicinal chemistry is considered. An overview of the general characteristics of the photocatalysts as well as some electrochemical data is presented. In addition, the general reaction mechanisms for organocatalysed photoredox transformations are discussed and some individual mechanistic considerations are highlighted in the text when appropriate.

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