Substituent effects on the stability of extended benzylic carbocations: a computational study of conjugation

2005 ◽  
Vol 3 (13) ◽  
pp. 2441 ◽  
Author(s):  
Michael Pittelkow ◽  
Jørn B. Christensen ◽  
Theis I. Sølling
Keyword(s):  
Computational Study ◽  
Substituent Effects ◽  
The Stability

A computational study of substituent effects on the stability and geometry of carbazole-pyridine complexes

2016 ◽  
Vol 117 (4) ◽  
pp. e25326 ◽  
Author(s):  
Eric W. Ziegler ◽  
James Clayton Baum ◽  
Alan B. Brown ◽  
Gail S. Blaustein
Keyword(s):  
Computational Study ◽  
Substituent Effects ◽  
Pyridine Complexes ◽  
The Stability

Substituent effects on the stability, physicochemical properties and chemical reactivity of nitroimidazole derivatives with potential antiparasitic effect: a computational study

2019 ◽  
Vol 43 (28) ◽  
pp. 11125-11134 ◽  
Author(s):  
Linda Campos-Fernández ◽  
Carolina Barrientos-Salcedo ◽  
Edtson E. Herrera Valencia ◽  
Rocío Ortiz-Muñiz ◽  
Catalina Soriano-Correa
Keyword(s):  
Drug Discovery ◽  
Physicochemical Properties ◽  
Neglected Tropical Diseases ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Substituent Effects ◽  
Research Interest ◽  
Tropical Diseases ◽  
The Stability ◽  
Parasitic Pathogens

Neglected tropical diseases caused by parasitic pathogens have caused an increase in research interest in drug discovery.

Computational Study of Tetrahedral Fullerenes Containing Fused Pentagon-Triples

2021 ◽  
Vol 21 (4) ◽  
pp. 2419-2426
Author(s):  
Csaba L. Nagy ◽  
Katalin Nagy
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Chemical Shifts ◽  
Point Group ◽  
Functional Theory ◽  
Global Strain ◽  
The Stability ◽  
Global And Local ◽  
Hybrid Density Functional ◽  
Electronic And Structural Properties

Fullerenes that violate the isolated pentagon rule are too reactive and were obtained only as endoor exohedral derivatives. Density functional theory using the B3LYP hybrid density functional was applied to investigate the electronic and structural properties of the ten smallest tetrahedral (Td or T point group) fullerenes containing four directly fused pentagon-triples. The influence of nitrogen doping and exohedral hydrogenation of the four reactive sites was also analyzed. Nucleus independent chemical shifts values computed using B3LYP/6-31G(d) are used as global and local aromaticity probe. The global strain energy is evaluated in terms of the pyramidalization (POAV) angle. The results show that the stability increases with the elimination of the energetically unfavorable strain.

Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C18H24N2) (NO3)2] to explore its functional properties

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Saleh S. Alarfaji ◽  
Sajjad Hussain ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad ◽  
Islam Ullah Khan ◽  
...  
Keyword(s):  
Computational Study ◽  
Coordination Complexes ◽  
Mononuclear Complex ◽  
Orthorhombic Space Group ◽  
Main Protease ◽  
Analysis Technique ◽  
Infra Red ◽  
Chemical Techniques ◽  
The Stability ◽  
Single Crystal Analysis

Abstract In the present study, copper (II) complex of 4, 4′-di-tert-butyl-2,2′-bipyridine [Cu (C18H24N2) (NO3)2], 1 is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound 1 crystallizes in orthorhombic space group P212121. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands. The thermal analysis depicts the stability of the entitled compound up to 170 °C, and the decomposition takes place in different steps between 170 and 1000 °C. Furthermore, quantum chemical techniques are used to study optoelectronic, nonlinear optical, and therapeutic bioactivity. The values of isotropic and anisotropic linear polarizabilities of compound 1 are calculated as 41.65 × 10−24 and 23.02 × 10−24 esu, respectively. Likewise, the static hyperpolarizability is calculated as 47.92 × 10−36 esu using M06 functional compared with para-nitroaniline (p-NA) and found several times larger than p-NA. Furthermore, the antiviral potential of compound 1 is studied using molecular docking technique where intermolecular interactions are checked between the entitled compound and two crucial proteins of SARS-CoV-2 (COVID-19). Our investigation indicated that compound 1 interacts more vigorously to spike protein than main protease (MPro) due to its better binding energy of −9.60 kcal/mol compared with −9.10 kcal/mol of MPro. Our current study anticipated that the above-entitled coordination complexes could be potential candidates for optoelectronic properties and their biological activity.

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