Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)
Keywords = DFT
Number of Articles: 13
A New and Safe Spirocyclic Alkoxy Phosphazene: Synthesis, Characterization, DFT, Molecular Docking and Photophysical Properties
Volume 7, Issue 12 , December 2023, , Pages 944-963
Abstract
An eight-membered spiro-alkoxy compound Tris[N-(2-(λ1-oxidanyl(ethyl)-2-(λ2-azanyl) ethan-1-amine] N3P3(OC2H5NC2H5N)3 was synthesized by replacing the chlorine atoms of ... Read MorePrediction of the Structural and Spectral Properties and Reactivity of the Silicon Analogs of Cyclobutadiene C4-nSinH4 (n=0-4) by Density Functional Theory Computations
Volume 7, Issue 9 , September 2023, , Pages 676-687
Abstract
In recent years, it has been noted that the silicon analogs compounds have more pharmaceutical applications due to their excellent lipophilicity properties. The present study evaluated ... Read MoreInvestigation of Adsorption Properties of Al12N12, SiAl11N12, and GaAl11N12 Nanoclusters for Sarin Detection: A Comparative DFT Study
Volume 7, Issue 3 , March 2023, , Pages 248-256
Abstract
In this study, the capability to adsorb and detect of pure and doped Al12N12 nanoclusters were utilized to detect sarin nerve agents using the density functional theory (DFT) calculation. ... Read MoreExperimental and Theoretical Studies on Corrosion Inhibition Performance of Pyridine Derivatives for Mild Steel in Acid Solution
Volume 7, Issue 2 , February 2023, , Pages 168-182
Abstract
Substituted pyridine derivatives have been synthesized by reacting 3-acetyl-2H-chromen-2-one with suitable aldehydes using ethyl acetoacetate and ammonium acetate to afford 3-acetyl-4-( ... Read MoreA Probe into Hydrolysis of Nitrile Moiety in 2-Amino-1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonitrile
Volume 5, Issue 1 , January and February 2021, , Pages 59-69
Abstract
2-Amino-1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonitrile 2 was prepared by the reaction of N-methylisatoic anhydride 1 with malononitrile via the ring-opening/ring closure pathway. ... Read MoreDFT-PCM Study on Structures of Phthalazinone Tautomers
Volume 4, Issue 5 , September and October 2020, , Pages 584-594
Abstract
In this research study, relative stability of all the tautomers of phthalazinone ring in the gas phase and the solvent effect on the tautomeric equilibrium were evaluated using the ... Read MoreEffect of External Electric Field and Temperature on Entropy, Heat of Capacity, and Chemical Reactivity with QSAR Study of Morphonium Chloride and Nitrous Ionic Liquids Crystal Using DFT
Volume 4, Issue 5 , September and October 2020, , Pages 595-604
Abstract
Due to the great number of medicinal application of morphine in drugs, the morphonium chloride (IL01) and morphonium nitrous (IL02) were investigated using the computational method ... Read MoreEffect of Ni and Pd Transition Metal Functionalized on Interaction of Mercaptopyridine with B12N12 Nanocage: NBO, AIM, DFT, TD-DFT Study
Volume 4, Issue 4 , July and August 2020, , Pages 494-513
Abstract
In this work, the effect of the functionalized Ni and Pd transition metals on interaction of the mercaptopyridine (MCP) with the boron nitride nanocage (B12N12) was investigated using ... Read MoreElectro-Optical and Photovoltaic Properties of Oligothiophene and Derivatives; Experimental and Theoretical Investigations
Volume 4, Issue 2 , March and April 2020, , Pages 203-219
Abstract
In this work, conjugated polymers based on thiophene: polythiophene, poly (3-alkythiophene) and poly (alkylbithiophene) were characterized using the nuclear magnetic resonance (NMR) ... Read MoreThe AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method
Volume 3, Issue 5 , September and October 2019, , Pages 543-561
Abstract
The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl2) molecule. The interaction of COCl2 from O, C and ... Read MoreInvestigation of NMR Parameters of para-Sulfonato-calix[4]arene by HF Calculation
Volume 2, Issue 3 , July 2018, , Pages 239-246
Abstract
Conformationally-rigid para-sulfonato-calix[4]arene (C28H24O16S4) was isolated. The NMR parameters of the structure of calix[4]arenes have been compared. The study of organic structures ... Read MoreTheoretical Investigation on the Antitumor Drug: ThioTEPA and its Interaction with S-donor Biomolecules and DNA Purine Bases
Volume 2, Issue 2 , April 2018, , Pages 128-140
Abstract
During recent years, it has been shown that the thioTEPA molecule can play a very important role as an anticancer drug. The present research studies the structural and spectral properties ... Read MoreMolecular Structure, NMR, FMO, MEP and NBO Analysis of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations
Volume 1, Issue 1 , June 2017, , Pages 28-48