Search Result "DFT"


Research Article

Synthesis of Some New Heterocyclic Azo Dyes Derived from 2-amino-3-cyano-4.6- diarylpyridines and Investigation of its Absorption Spectra and Stability using the DFT

Journal: Current Organic Synthesis
Volume: 18 Issue: 5 Year: 2021 Page: 506-516
Author(s): El-Sayed M. Abdelrehim

Research Article

Geometric Isomerism and DFT Theoretical Explanation of the Unexpected Formation of N, N-disubstituted Formamidines from 2-amino-3-cyano-4.6- diarylpyridines

Journal: Current Chinese Chemistry
Volume: 1 Issue: 1 Year: 2021 Page: 21-29
Author(s): El-sayed M. Abdelrehim,Doaa S. El-Sayed

Research Article

DFT Studies of Distinct Anilines with p-Hydroxycinnamic Acids for Antioxidant Profile

Journal: Medicinal Chemistry
Volume: 17 Issue: 1 Year: 2021 Page: 60-69
Author(s): Ch. Ravi Shankar Kumar,Anjali Jha,S. Deepthi

Research Article

Spiro Heterocyclic Compounds as Potential Anti-Alzheimer Agents (Part 2): Their Metal Chelation Capacity, POM Analyses and DFT Studies

Journal: Medicinal Chemistry
Volume: 17 Issue: 8 Year: 2021 Page: 834-843
Author(s): Taibi Ben Hadda,Fatma Sezer Senol Deniz,Ilkay Erdogan Orhan,Hsaine Zgou,Abdur Rauf,Yahia Nasser Mabkhot,Brahim Bennani,Dalia R. Emam,Nabila Abdelshafy Kheder,Abdulrhman Asayari,Abdullatif Bin Muhsinah,Aneela Maalik

Research Article

Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 8 Year: 2021 Page: 640-655
Author(s): Fatemeh Azarakhshi,Siyamak Shahab,Sadegh Kaviani,Masoome Sheikhi

Research Article

Ring Opening of 1,1’-sulfonyl bis-Aziridines Derived from L-Amino Acids and DFT Study of the Affinity Toward Different Nucleophiles

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 0 Year: 2021 Page: 1-10
Author(s): Nawel Khettache,Mohamed Dehamchia,Sihem Hessainia,Tahar Abbaz,Zine Régaïnia

Research Article

Separation of Sucralose in Food Samples using Amines as Background Electrolyte Supported with DFT Calculations

Journal: Current Analytical Chemistry
Volume: 17 Issue: 7 Year: 2021 Page: 989-1002
Author(s): Bathinapatla Ayyappa,Suvardhan Kanchi,Myalowenkosi I. Sabela,Krishna Bisetty

Research Article

Conformational Stability, FMO, NMR, MEP and NBO Analysis of 2,5- Dimethyl-2,5-bis(methylthio)-1,4-dithiane and Dimethoxy compounds by DFT Approach

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 8 Year: 2021 Page: 656-668
Author(s): Nasrin Masnabadi

Research Article

Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 6 Year: 2021 Page: 465-476
Author(s): Siyamak Shahab,Masoome Sheikhi,Evgeni Kvasyuk,Aliaksei G. Sysa,Radwan Alnajjar,Aleksandra Strogova,Kseniya Sirotsina,Hanna Yurlevich,Darya Novik

General Research Article

New Heterocyclic Compounds: Synthesis, Antioxidant Activity and Computational Insights of Nano-antioxidant as Ascorbate Peroxidase Inhibitor by Various Cyclodextrins as Drug Delivery Systems

Journal: Current Drug Delivery
Volume: 18 Issue: 3 Year: 2021 Page: 333-348
Author(s): Yassine Kaddouri,Farid Abrigach,El Bekaye Yousfi,Belkheir Hammouti,Mohamed El Kodadi,Ali Alsalme,Nabil Al-Zaqri,Ismail Warad,Rachid Touzani

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