Volume 135, All articles
Continuous Article Publishing mode
Article ID 0019 Published: 14 March 2023
Role of molecular modelling in the development of metal-organic framework for gas adsorption applications
RESHMA JOSE GARIMA BANGAR SOURAV PAL GOPALAN RAJARAMAN
The importance of density functional theory-based molecular modeling studies in offering design clues to improve the gas adsorption and storage capacity of existing MOF architectures is discussed here. The use of DFT-based investigation in conjunction with experimental synthesis is an imperative tool in designing new-generation MOFs with enhanced uptake capacity.
Article ID 0018 Published: 28 February 2023
Molecular and electronic structure analysis of [Fe(CO)4(SiX)] (X = O, S, Se and Te): a DFT study
THAYALARAJ CHRISTOPHER JEYAKUMAR JISHA MARY THOMAS AKHIL K SIVAN CHINNAPPAN SIVASANKAR
The molecular and electronic structural analysis is done computationally using DFT on the axial and equatorial isomers of [Fe(CO)4(SiX)] (where, X = O, S, Se, Te) as well as the parent complex Fe(CO)5. The NPA, NBO, EDA, CDA, and WBI analysis is done on the 8 different [Fe(CO)4(SiX)] complexes where the Si-X bond exists in the axial and equatorial position and they are subsequently reported.
Article ID 0017 Published: 27 February 2023
The electrochemical preparation and characterization of sulfur-free expanded graphite
JUN HE MENG YUAN HAODONG REN TAO SONG YIHAN ZHANG
Natural flake graphite is composed of carbon atoms and has a layered structure. Oxidant oxidizes the edges of the graphite layer, causing the interplanar spacing to increase, and the intercalation agent molecules could enter the layers. The expandable graphite was synthesized, and microwave irradiation technology was adopted to prepare expanded graphite.
Article ID 0016 Published: 25 February 2023
Improved bioactivities of curcumin pyrazole and its HPβCD inclusion complex compared to curcumin
BABLY KHATUN SHUBHAM ROHILLA MUZAMIL AHMAD RATHER ARCHANA SINHA SUMAN DASGUPTA MANABENDRA MANDAL T K MAJI
Curcumin pyrazole-HPβCD inclusion complex is found to be more water soluble compared to either curcumin or curcumin pyrazole and hence has better anticancer, antioxidant, antibacterial, antifungal, antidiabetic and anti-inflammatory activities without being toxic to human PBMCs and RBCs as examined by different in vitro assays.
Article ID 0015 Published: 15 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Influence of impurity binding energy on the excitation dynamics of doped GaAs quantum dot: Role of noise
Article ID 0014 Published: 15 February 2023
Core-shell structured Fe3O4@MgO: magnetically recyclable nanocatalyst for one-pot synthesis of polyhydroquinoline derivatives under solvent-free conditions
GAYATREE SHINDE JYOTSNA THAKUR
Fe3O4@MgO is a core-shell nanocatalyst that is reliable, affordable, heterogeneous, simple to handle, and recoverable. It can be used repeatedly for up to six cycles without significantly losing catalytic activity. The reaction was found to be effective in giving polyhydroquinoline yield of about 82-94 percent in short reaction times in solvent-free conditions.
Article ID 0013 Published: 15 February 2023
A trimethine cyanine dye for copper (II) detection based on the transformation between monomers and J-aggregates via G-quadruplex regulation
LIJIA YU LU LIU SHUHUA ZHAO CHUNGUANG DING JINGGUANG FAN
A cyanine dye transformation between J-aggregates and monomers was applied to monitor the Cu2+ level via Cu+-promoted azide-alkyne cycloaddition of two rich guanine sequences.
Article ID 0012 Published: 13 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Prediction of interaction energy for rare gas dimers using machine learning approaches
PAVAN KUMAR PEREPU BRIJESH KUMAR MISHRA ADITYA N PANDA
Application of machine learning approaches to predict the interaction energies for rare gas dimers is tested in this study. Our results show that Artifical Neural Network modeling is able to predict the energies for these van der Waals interactions.
Article ID 0011 Published: 13 February 2023
A new ionic Schiff base macrocycle as highly selective and sensitive colorimetric chemo-sensor for S2-detection
KAMROUDI MAHROKH RAZZAGHI GRIVANI GHOLAMHOSSEIN
A new ionic macrocycle Schiff base compound was synthesized and characterized by various analytical and spectral methods. Its chemo-sensor behavior toward various anions was investigated. It only exhibited high sensitivity and selectivity toward S2- ion. It could be prepared into test paper strips for visual detection of S2- ion.
Article ID 0010 Published: 4 February 2023
A heterogeneous Cu-catalyst immobilized on poly(3- carboxythiophene)-modified multi-walled carbon nanotubes for click reaction
SOO-JUNG KWAK UEON SANG SHIN SEUNG-HOI KIM
Synopsis: A novel catalytic platform (Cu@PCT@CNT) was prepared by anchoring copper on poly[3-(carboxypropy)thiophene-2,5-diyl]-modified multi-walled carbon nanotubes. The catalytic applicability was successfully demonstrated in Cu-catalyzed azide−alkyne cycloaddition, leading to the desired 1,4-disubstituted 1,2,3-triazoles in satisfactory results.
Article ID 0009 Published: 2 February 2023 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
Understanding pH Tailored Photophysical Properties of a π-Conjugated Aryl Hydrazone-Derived Dye for Sensing Application
Rationales for the pH-triggered fluorescence switching in an aryl hydrazone-based dye in a polar solvent are provided using reliable quantum-chemical calculations.
Article ID 0008 Published: 27 January 2023
Investigation of the electrochemical properties of benzo[k]fluorenthene using a glassy carbon electrode and development of a square-wave voltammetric method for its quantification
AHMET ALTUN YAVUZ YARDIM ABDULKADIR LEVENT
For the first time in this study, the electrochemical properties of Benzo[k]Fluorenthene were investigated using a glassy carbon electrode. A new electroanalytical method has been proposed for the first time to quantify Benzo[k]Fluorenthene, an important member of polycyclic aromatic hydrocarbons. In addition, the chromatographic and spectroscopic properties of Benzo[k]Fluorenthene were examined, and the results obtained were compared with the electroanalytical method.
Article ID 0007 Published: 18 January 2023
Thermoresponsive sustainable release of anticancer drugs using cyto-compatible pyrenylated hydrogel as vehicle
DIPEN BISWAKARMA NILANJAN DEY SANTANU BHATTACHARYA
A pyrene-based amphiphilic probe has been synthesized, which can form a thixotropic hydrogel in the aqueous medium. The biocompatible hydrogel was involved in the thermoresponsive, sustainable delivery of two anticancer drugs, Doxorubicin (DOX) and Mitoxantrone (MT). Moreover, the DOX-loaded hydrogel could kill cancer cells more efficiently than the free drug.
Article ID 0006 Published: 18 January 2023
A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins
REBAZ ANWAR OMAR PELIN KOPARIR KAMURAN SARAC METIN KOPARIR DAMIR A SAFIN
A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1) is reported. The structure and electronic properties of 1 were examined by the DFT calculations. ADMET properties of 1 were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of 1 with a series of the SARS-CoV-2 proteins.
Article ID 0005 Published: 12 January 2023
Hydrophobic Hydration: A Theoretical Investigation of Structure and Dynamics
KAMBHAM DEVENDRA REDDY RAJIB BISWAS
The hydrophobicity-induced alterations of water structural and dynamical properties are investigated using solvation shell decomposition. We observe the slower relaxation of selected water molecules staying longer time in methane first solvation shell. We find enhanced structural order in the methane first solvation shell and some dangling water molecules.
Article ID 0004 Published: 9 January 2023
Ultrasound-assisted facile and efficient synthesis of novel Benzoxazole derivatives from o-aminocardanol using Indion 190 resin as a reusable catalyst
BHAGWAT R PATIL NAVNATH T HATVATE ATUL H BARI DIPAK V PINJARI ANIRUDDHA B PANDIT
SYNOPSIS An efficient, eco-friendly, and recyclable Indion 190 catalyst was used to prepare novel benzoxazole derivatives of various aldehydes and o-aminocardanol under ultrasonic irradiation (US). A short reaction time, higher yields, easy workup, and tolerability toward the variety of functional groups are the present method's key advantages, which give economic and ecological rewards.
Article ID 0003 Published: 2 January 2023
Vinylogous Michael addition of nitroalkylideneoxindoles to isatylidene-malononitriles in the regio- and diastereoselective synthesis of dispirocyclopentylbisoxindoles
LAKSHMINARAYANA SATHAM CHENIKKAYALA SIVA SANKARA SHWETA BHAGAT IRISHI N N NAMBOOTHIRI
The DABCO-mediated reaction of nitroalkylideneoxindoles with alkylidenemalononitriles provides [3+2] annulation products with high regio- and stereoselectivity. The reaction involves a cascade γ-selective intermolecular vinylogous Michael addition and an intramolecular Michael addition and leads to dispiro-bis-oxindoles bearing three contiguous chiral centers. DFT calculations support the experimental results.
Article ID 0002 Published: 26 December 2022
Designing of europium(III) complexes with β-keto carboxylic acid and nitrogen-containing secondary ligand possessing optoelectrical, Urbach energy and lasing properties
POONAM KUMARI SAVITA KHATRI PRATIBHA AHLAWAT POOJA HOODA V B TAXAK S P KHATKAR RAJESH KUMAR
Synopsis: Metal complexes containing ligand β-keto carboxylic acid and europium metal were synthesized. The synthesized complexes were characterised through NMR, IR spectroscopy. The high thermal stability of complexes was determined through TGA data. Photoluminescent properties were studied through emission, excitation and decay time. The synthesized complexes lie in red region of the CIE graph.
Article ID 0001 Published: 21 December 2022 Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems
BSinGe4-n + (n =0-2): prospective systems containing planar tetracoordinate boron (ptB)
PRASENJIT DAS PRATIM KUMAR CHATTARAJ
Density functional theory (DFT) based computation predicts the presence of a planar tetracoordinate boron (ptB) in the global minimum energy structures of BSinGe4−n+ (n = 0−2) systems. The systems are kinetically stable and show σ- and π- electronic delocalization.
Volume 135, 2023
Continuous Article Publishing mode
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