Search Result "NBO"
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
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
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
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
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
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
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
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 Ãelik,Yasemin Ãnver,Kemal Sancak,Kamil Kaygusuz
Design, Synthesis, and Quantum Chemical Calculations of 2,6-Diphenylspiro[cyclohexane-1,3â-pyrido[1,2-a]pyrimidine]-2â,4,4â-trione through DFT approach
Journal: Letters in Organic Chemistry
Volume: 16 Issue: 12 Year: 2019 Page: 983-995
Author(s): Roop Kumar,Poornima Devi,Anil K. Verma,Abha Bishnoi
Predicting the Adsorption Behavior of 6-mercaptopurine Anticancer Drugupon Polyoxazoline Nanocarrier: A Theoretical Study
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 12 Year: 2023 Page: 1151-1158
Author(s):