scholarly journals A computational study to determine whether substituents make E13nitrogen (E13 = B, Al, Ga, In, and Tl) triple bonds synthetically accessible

RSC Advances ◽  
2019 ◽  
Vol 9 (22) ◽  
pp. 12195-12208 ◽  
Author(s):  
Shi-Lin Zhang ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Computational Study ◽  
Effect Of Substituents ◽  
Triple Bonds ◽  
The Stability

This study theoretically determines the effect of substituents on the stability of the triple-bonded L–E13N–L (E13 = B, Al, Ga, In, and Tl) compound using the M06-2X/Def2-TZVP, B3PW91/Def2-TZVP, and B3LYP/LANL2DZ+dp levels of theory.

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.

Assembly of discrete and oligomeric structures of organotin double-decker silsesquioxanes: inherent stability studies

2021 ◽  
Author(s):  
Pushparaj Loganathan ◽  
Renjith S. Pillai ◽  
Velusamy Jeevananthan ◽  
Ezhumalai David ◽  
Nallasamy Palanisami ◽  
...  
Keyword(s):  
Crystal Lattice ◽  
Computational Study ◽  
Stability Studies ◽  
Double Decker ◽  
The Stability ◽  
Inherent Stability

Discrete and oligomeric organotin DDSQs have been synthesized and characterized, both experimentally and through computational study. The stability of these compounds remains intrigued with the organization of their structure in the crystal lattice.

Defects of monolayer PbI2: a computational study

2021 ◽  
Vol 23 (36) ◽  
pp. 20553-20559
Author(s):  
Han Wang ◽  
Xiao Wang ◽  
Da Li
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Systematic Study ◽  
Computational Study ◽  
The Stability ◽  
The Impact

We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.

Computational Study of the Stability of Nanotube Fragments

2016 ◽  
Vol 22 (43) ◽  
pp. 15501-15507
Author(s):  
Beatrice Fantini ◽  
Francesco Faglioni
Keyword(s):  
Computational Study ◽  
The Stability

The effect of substituents on the stability of triply bonded galliumantimony molecules: a new target for synthesis

2017 ◽  
Vol 46 (6) ◽  
pp. 1848-1856 ◽  
Author(s):  
Jia-Syun Lu ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Computational Results ◽  
Effect Of Substituents ◽  
Stabilizing Effect ◽  
The Stability

The M06-2X, B3PW91 and B3LYP computational results show that, from the kinetic viewpoint, only bulkier substituents have a significant stabilizing effect on the triply bonded RGaSbR compounds.

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