A Density Functional Study of 2-Lithio-1,3-dithiane and 2-Lithio-2-phenyl-1,3-dithiane:  Conformational Preference of the C−Li Bond and Structural Analysis

1997 ◽  
Vol 119 (32) ◽  
pp. 7545-7549 ◽  
Author(s):  
Gabriel Cuevas ◽  
Eusebio Juaristi
Keyword(s):  
Structural Analysis ◽  
Density Functional ◽  
Functional Study ◽  
Conformational Preference ◽  
Density Functional Study

scholarly journals A Density-Functional Study of the Conformational Preference of Acetylcholine in the Neutral Hydrolysis

Molecules ◽  
2020 ◽  
Vol 25 (3) ◽  
pp. 670 ◽  
Author(s):  
Rizka N. Fadilla ◽  
Febdian Rusydi ◽  
Nufida D. Aisyah ◽  
Vera Khoirunisa ◽  
Hermawan K. Dipojono ◽  
...  
Keyword(s):  
Transition State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Experimental Results ◽  
Functional Study ◽  
Conformational Preference ◽  
Reaction Energy ◽  
Density Functional Study ◽  
One Step ◽  
Experimental Findings

Acetylcholine, which is associated with Alzheimer’s disease, is widely known to have conformers. The preference of each conformer to undergo neutral hydrolysis is yet to be considered. In this study, we employed density-functional calculations to build the conformers and investigated their preference in one-step neutral hydrolysis. The results showed the preference in ten possible hydrolysis pathways involving seven acetylcholine conformers (reactant), four transition state structures, and two choline conformers (product). Three out of the seven acetylcholine conformers predicted from the results confirmed experimental findings on the conformers stability. We suggested that two out of ten possible pathways were observed in the experimental results based on agreement in reaction energy. Eventually, this study will emphasize the importance of considering acetylcholine conformers in its hydrolysis study.

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

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