Conceptual density functional theory based electronic structure principles
D Chakraborty, PK Chattaraj - Chemical Science, 2021 - pubs.rsc.org
In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …
various reactivity descriptors as defined within the premise of conceptual density functional …
<? ACS-CT-START-Insert?> Update 2 of:<? ACS-CT-END-Insert?> Electrophilicity Index
PK Chattaraj… - Chemical …, 2011 - ACS Publications
Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
Synthesis of a versatile Schiff base 4-((2-hydroxy-3, 5-diiodobenzylidene) amino) benzenesulfonamide from 3, 5-diiodosalicylaldehyde and sulfanilamide, structure …
N Elangovan, B Gangadharappa, R Thomas… - Journal of Molecular …, 2022 - Elsevier
The manuscript report the synthesis of a new Schiff base from sulfanilamide and 3, 5-
diiodosalicylaldehyde which showed some unique properties. The synthesized compound …
diiodosalicylaldehyde which showed some unique properties. The synthesized compound …
Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis
In this study, an efficient synthesis of new thiazole-pyrazoline hybrids was investigated and
hybrids were screened for their antimicrobial activities against four species of pathogenic …
hybrids were screened for their antimicrobial activities against four species of pathogenic …
(E)-4-((4-Bromobenzylidene) amino)-N-(Pyrimidin-2-yl) benzenesulfonamide from 4-bromobenzaldehyde and sulfadiazine, synthesis, spectral (FTIR, UV–vis) …
S Sowrirajan, N Elangovan, G Ajithkumar… - Polycyclic Aromatic …, 2022 - Taylor & Francis
Abstract (E)-4-((4-bromobenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide were
synthesized with condensation of 4-bromobenzaldehyde and sulfadiazine (4BRDA). This …
synthesized with condensation of 4-bromobenzaldehyde and sulfadiazine (4BRDA). This …
Net electrophilicity
PK Chattaraj, A Chakraborty, S Giri - The Journal of Physical …, 2009 - ACS Publications
The concept of net electrophilicity (electroaccepting power relative to electrodonating power)
is introduced. It provides expected trends in most cases. A net electrophilicity scale is …
is introduced. It provides expected trends in most cases. A net electrophilicity scale is …
Synthesis, structural characterizations, in vitro biological evaluation and computational investigations of pyrazole derivatives as potential antidiabetic and antioxidant …
S Mortada, K Karrouchi, EH Hamza, A Oulmidi… - Scientific Reports, 2024 - nature.com
In this study, a two pyrazole derivatives; 2-(5-methyl-1H-pyrazole-3-carbonyl)-N-
phenylhydrazine-1-carboxamide (Pyz-1) and 4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1, 2 …
phenylhydrazine-1-carboxamide (Pyz-1) and 4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1, 2 …
A general use QSAR-ARX model to predict the corrosion inhibition efficiency of drugs in terms of quantum mechanical descriptors and experimental comparison for …
C Beltran-Perez, AAA Serrano, G Solís-Rosas… - International Journal of …, 2022 - mdpi.com
A study of 250 commercial drugs to act as corrosion inhibitors on steel has been developed
by applying the quantitative structure-activity relationship (QSAR) paradigm. Hard-soft acid …
by applying the quantitative structure-activity relationship (QSAR) paradigm. Hard-soft acid …
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral …
HER-2 type breast cancer is one of the most aggressive malignancies found in women.
Tucatinib is recently developed and approved as a potential medicine to fight this disease. In …
Tucatinib is recently developed and approved as a potential medicine to fight this disease. In …
Structural aspects, conformational preference and other physico-chemical properties of Artesunate and the formation of self-assembly with graphene quantum dots: a …
Artesunate and its derivatives belong to a family of compounds that are highly effective
against Malaria. This drug is active against several other conditions like neurodegerative …
against Malaria. This drug is active against several other conditions like neurodegerative …