Synthesis, characterization, antimicrobial activity and DFT study of some novel Schiff bases
Two new Schiff bases derived from L-cysteine and substituted benzaldehyde were
synthesized: the compound 1 [2-((2-chlorobenzylidene) amino)-3-mercaptopropanoic acid] …
synthesized: the compound 1 [2-((2-chlorobenzylidene) amino)-3-mercaptopropanoic acid] …
Exploring molecular and electronic property predictions of reduced graphene oxide nanoflakes via density functional theory
In this research, we perform a theoretical interpretation of molecular and electronic
properties of reduced graphene oxide (rGO) nanoflakes through the density functional …
properties of reduced graphene oxide (rGO) nanoflakes through the density functional …
Synthesis, spectroscopic investigation and computational study of 3-(1-(((methoxycarbonyl) oxy) imino) ethyl)-2H-chromen-2-one
KG Krishnan, R Sivakumar, V Thanikachalam… - … Acta Part A: Molecular …, 2015 - Elsevier
The molecular structure and vibrational modes of 3-acetylcoumarin oxime carbonate
(abbreviated as 3-ACOC) have been investigated by FT-IR, FT-Raman, NMR spectra and …
(abbreviated as 3-ACOC) have been investigated by FT-IR, FT-Raman, NMR spectra and …
[HTML][HTML] Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene) …
Abstract Compound 3 {(E)-1-(2-fluorobenzylidene) thiosemicarbazide}–a new Schiff base of
thiosemicarbazide has been synthesized, characterized and reported for crystal structure …
thiosemicarbazide has been synthesized, characterized and reported for crystal structure …
A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications
AR Ayub, U Yaqoob, S Rafiq, S Arshad… - Journal of …, 2023 - World Scientific
The structural, optical, electronic and photovoltaic properties of non-fullerene molecular
entity were analyzed by using density functional theory method MPW1PW91/6-31G (d, p) …
entity were analyzed by using density functional theory method MPW1PW91/6-31G (d, p) …
Density functional theory for QSAR antioxidant compound myristicin derivatives
This research was conducted to determine the molecular structure modeling and the
quantitative relationship of the activity structure (QSAR) of substituted myristicin derivatives …
quantitative relationship of the activity structure (QSAR) of substituted myristicin derivatives …
Prospective computational design and in vitro bio-analytical tests of new chemical entities as potential selective CYP17A1 lyase inhibitors
The development and advancement of prostate cancer (PCa) into stage 4, where it
metastasize, is a major problem mostly in elder males. The growth of PCa cells is stirred up …
metastasize, is a major problem mostly in elder males. The growth of PCa cells is stirred up …
Extending the hierarchy of heterogeneous catalysis to substituted derivatives of benzimidazole synthesis: Transition metals decorated CNTs
Z Iqbal, S Sadiq, M Sadiq, I Ullah, Z Fazal, D Khan… - Catalysts, 2019 - mdpi.com
A simple and practical procedure has been adopted for one pot synthesis of benzimidazole
derivatives under mild reaction conditions, starting from cinnamyl alcohol (COH) with …
derivatives under mild reaction conditions, starting from cinnamyl alcohol (COH) with …
[PDF][PDF] Synthesis, antimicrobial evaluation, density functional theory, and docking studies of some new 2-mercapto pyrimidine Schiff bases
SB AL-JUBOORI, AAR MAHMOOD - SYNTHESIS, 2019 - researchgate.net
Objective: Pyrimidine derivatives are reported to possess antibacterial, antifungal,
anticancer, and anticonvulsant activities. Encouraged by this remarks, we decided to …
anticancer, and anticonvulsant activities. Encouraged by this remarks, we decided to …
Structural, vibrational and electronic spectroscopic study of 6-hydroxycoumarin using experimental and theoretical methods
Understanding the photochemical behavior of structural isomers of hydroxycoumarin (HC)
having different properties of consequence in biological activities demand spectroscopic …
having different properties of consequence in biological activities demand spectroscopic …