Search Result "NBO analysis"


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

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

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: 1 Year: 2020 Page: 748-758
Author(s): Elmira Danaie,Shiva Masoudi,Nasrin Masnabadi

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

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

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

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

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

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

Journal: Current Organic Synthesis
Volume: 15 Issue: 2 Year: 2018 Page: 286-296
Author(s): Mohamed K. Awad,Mahmoud F. Abdel-Aal,Faten M. Atlam,Hend A. Hekal

Research Article

Antitumor and Antioxidant Activities of the New Synthesized Azomethine Derivatives: Experimental and Theoretical Investigations

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 1 Year: 2021 Page: 22-40
Author(s): Siyamak Shahab,Masoome Sheikhi,Liudmila Filippovich,Evgenij Dikusar,Radwan Alnajjar,Mikhail Atroshko,Marina Drachilovskaya

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