Search Result "natural bond orbital (NBO) analysis"


Research Article

Effect of the Intramolecular Hydrogen Bond on the Active Metabolite Analogs of Leflunomide for Blocking the Plasmodium falciparum Dihydroorotate Dehydrogenase Enzyme: QTAIM, NBO, and Docking Study

Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 3 Year: 2021 Page: 480-491
Author(s): Reihaneh Heidarian,Mansoureh Zahedi-Tabrizi

Research Article

Molecular Conformational Analysis, Spectroscopic Characterization, Intramolecular Hydrogen Bonding and Natural Bond Analysis of (E,Z)-2-(4- Amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N'- (thiophene-2-ylmethylene) Acetohydrazide

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 215-225
Author(s): Abdurrahman Atalay,Fatih Çelik,Yasemin Ünver,Kemal Sancak,Kamil Kaygusuz

DFT Study and NBO Analysis of Conformational Properties of 2-Substituted 2-Oxo-1,3,2-Dioxaphosphorinanes and Their Dithia and Diselena Analogs

Journal: Letters in Organic Chemistry
Volume: 12 Issue: 7 Year: 2015 Page: 516-522
Author(s): Fatemeh Azarakhshi,Mehrnoosh Khaleghian,Nazanin Farhadyar

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

Research Article

Quantum Mechanical Investigation of Geometrical Structure and Dynamic Behavior of h-BNNT (9,9-5) and h-AlNNT (9,9-5)Single-Walled Nanotubes: NBO Analysis

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 9 Year: 2019 Page: 705-717
Author(s): Mehrnoosh Khaleghian,Fatemeh Azarakhshi

Research Article

A Computational Study of the Conformational Behavior of 2,5-Dimethyl- 1,4-dithiane-2,5-diol and Analogous S and Se: DFT and NBO Study

Journal: Letters in Organic Chemistry
Volume: 17 Issue: 10 Year: 2020 Page: 749-759
Author(s): Elmira Danaie,Shiva Masoudi,Nasrin Masnabadi

Research Article

Spectral Investigations, Molecular Interactions and Electrochemical Studies of (2R)-(-) 2-(2, 6-dimethylphenylaminocarbonyl)-1-methyl piperidinium chloride

Journal: Current Drug Therapy
Volume: 15 Issue: 4 Year: 2020 Page: 358-368
Author(s): J. Deva Anban,J.Sharmi Kumar,C. James,Sayantan Pradhan

Research Article

Weak Interactions between Epinephrine and Thymine

Journal: Letters in Organic Chemistry
Volume: 20 Issue: 3 Year: 2023 Page: 230-238
Author(s):

Letter Article

Correlations between Quantum Calculations and the Contribution of FactorsAffecting the Structural Stability and Electronic Properties of VinylAzide and Vinyl Isocyanate

Journal: Letters in Organic Chemistry
Volume: 20 Issue: 10 Year: 2023 Page: 893-901
Author(s):

Research Article

Molecular Docking, Topological Analysis and Vibrational Studies on N-(2-Bromoethyl) Succinimide: Antidepressant Agent

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 10 Year: 2021 Page: 797-811
Author(s): Aslı Eşme

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