Results 11 to 20 of about 7,731 (240)

مطالعه کوانتومی، ترمودینامیکی،AIMو NBO برهم کنش مولکول نیترامید با AlNNTs خالص و جایگزین شده با B,As,B&As [PDF]

International Journal of New Chemistry, 2019
چکیدهدر این کار با استفاده از نظریه تابع چگالی جذب مولکول نیترامید بر روی سطح نانو لوله آرمچیر (4و4) آلومینیم نیترید خالص و جایگزین شده با B، As و B&As مورد بررسی قرار گرفته است.
Mahdi Rezaei Sameti, Sedigheh Azadi doureh   +1 more
doaj   +1 more source

Theoretical Study on the Conformational Equilibrium of 1’, 2' and 3'-Nitro-4-hydroxy-3-methoxy Chalcone Isomers

Orbital: The Electronic Journal of Chemistry, 2021
This paper presents the conformational analysis of three chalcone compounds, 1'-nitro-4-hydroxy-3-metoxychalcoea (o-CHAL), 2'-nitro-4-hydroxy-3-metoxychalcone (m-CHAL) and 3'-nitro-4-hydroxiy3-metoxychalcone (p-CHAL).
Hualace Vinicius Emiliano, Thiago de Castro Rozada, Raphaela Pereira Guaringue, Barbara Celânia Fiorin   +3 more
doaj   +1 more source

The Effect of Substitution and Polymerization of 2,7-Divinylcarbazole-benzo-bis-thiadiazole on Optoelectronic Properties: A DFT Study

Orbital: The Electronic Journal of Chemistry, 2021
In this work, we present the study of the conjugated copolymers 2,7-divinylcabazole and benzo-bis-thiadiazole, by the DFT method using the base B3LYP/6-31G (d, p).
Mohamed Jabha, Abdellah El Alaoui, Abdellah Jarid, El Houssine Mabrouk   +3 more
doaj   +1 more source

Normobaric Oxygen May Ameliorate Cerebral Venous Outflow Disturbance-Related Neurological Symptoms

Frontiers in Neurology, 2020
Cerebral venous outflow disturbance (CVOD) has begun to garner the attention of researches owing to a series of clinical symptoms that impose a significant impact on people's quality of life. Herein, we aimed to investigate whether normobaric oxygen (NBO)
Jiayue Ding, Jiayue Ding, Yu Liu, Xiangyu Li, Zhiying Chen, Zhiying Chen, Zhiying Chen, Jingwei Guan, Jingwei Guan, Jingwei Guan, Kexin Jin, Kexin Jin, Kexin Jin, Zhongao Wang, Zhongao Wang, Zhongao Wang, Yuchuan Ding, Yuchuan Ding, Xunming Ji, Xunming Ji, Xunming Ji, Ran Meng, Ran Meng, Ran Meng   +23 more
doaj   +1 more source

Quantum Chemical Investigations on C14C10-Branched-Chain Glucoside Isomers Towards Understanding Self-Assembly [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2020
Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that α
Imene Bayach, Teng Yong Tan, Vijay Manickam Achari, Rauzah Hashim   +3 more
doaj   +1 more source

Can NbO Keep nbo Topology under Electrons? –Unveiling Novel Aspects of Niobium Monoxide at the Atomic Scale

Chemistry – A European Journal, 2023
AbstractA precise investigation of NbO has been carried out by advanced electron microscopy combined with powder and single crystal X‐ray diffraction (XRD). The structure of pristine NbO has been determined as Pm‐3 m space group (SG) with a = 4.211 Å and the positions of Nb and O at the 3c and 3d Wyckoff positions, respectively, which is consistent ...
Chengmin Li, Junyan Li, Yi Zhou, Qing Zhang, Alvaro Mayoral, Gang Li, Osamu Terasaki   +6 more
openaire   +5 more sources

Synthesis, crystal structure, Hirshfeld surface analysis, DFT and NBO study of ethyl 1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2023
The title compound, C32H28F2N2O2, a highly functionalized tetrahydropyridine, was synthesized by a one-pot multi-component reaction of 4-fluoroaniline, ethyl acetoacetate and benzaldehyde at room temperature using sodium lauryl sulfate as a catalyst. The
Ravi Bansal, Ray J. Butcher, Sushil K. Gupta   +2 more
doaj   +1 more source

An Experimental and Theoretical Study on Bicyclo-3,4-Dihydropyrimidinone Derivative: Synthesis and DFT Calculation [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2020
We report here an efficient and green method for fused Biginelli condensation reaction of aldehydes, cyclopentanone, and urea catalyzed by nano ZrO2-SO3H under solvent-free conditions.
Noshin Seif, Asadollah Farhadi, Rashid Badri, Ali Reza Kiasat   +3 more
doaj   +1 more source

Using Chou’s 5-Step Rule to Evaluate the Stability of Tautomers: Susceptibility of 2-[(Phenylimino)-methyl]-cyclohexane-1,3-diones to Tautomerization Based on the Calculated Gibbs Free Energies

Energies, 2020
Gibbs free energies, based on DFT (Density Functional Theory) calculations, prove that enaminone (2-(anilinemethylidene)cyclohexane-1,3-dione) and ketamine (2-[(phenylimino)-methyl]cyclohexane-1,3-dione) are the most and least stable tautomeric forms of ...
Robert Dobosz, Jan Mućko, Ryszard Gawinecki   +2 more
doaj   +1 more source

The susceptibility of disulfide bonds towards radiation damage may be explained by S...O interactions

IUCrJ, 2020
Radiation-induced damage to protein crystals during X-ray diffraction data collection is a major impediment to obtaining accurate structural information on macromolecules.
Rajasri Bhattacharyya, Jesmita Dhar, Shubhra Ghosh Dastidar, Pinak Chakrabarti, Manfred S. Weiss   +4 more
doaj   +1 more source