Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole

Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino)benzenesulfonamide

(2022) R. Muthukumar et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide

(2022) J. Geethapriya et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

(2022) Tomsmith O. Unimuke et al.   ACS Omega

Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations

(2022) Kun Wei et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

(2022) Uzitem J. Undiandeye et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via 1H NMR, UV–vis, FT-Raman, FT-IR, and DFT approach

(2022) Tomsmith O. Unimuke et al.   JOURNAL OF MOLECULAR STRUCTURE

An Overview of the Synthesis and Antimicrobial, Antiprotozoal, and Antitumor Activity of Thiazole and Bisthiazole Derivatives

(2021) Anca-Maria Borcea et al.   MOLECULES

Synthesis of pH-sensitive benzothiazole cyanine dye derivatives containing a pyridine moiety at the meso position

(2021) Wheeler R. Lovett et al.   DYES AND PIGMENTS

Understanding solvent polarity dependent excited state behavior and ESIPT mechanism for 2-benzo[b]thiphen-3-yl-3-hydroxy-6-methoxy-chroman-4-one compound

(2021) Shusen Xiao et al.   CHEMICAL PHYSICS LETTERS

Rational drug design of benzothiazole-based derivatives as potent signal transducer and activator of transcription 3 (STAT3) signaling pathway inhibitors

(2021) Dingding Gao et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and Molecular Docking of novel 1,3-Thiazole Derived 1,2,3-Triazoles and In vivo Biological Evaluation for their Anti anxiety and Anti inflammatory Activity

(2021) Kariyappa N Ankali et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite)

(2021) Hitler Louis et al.   SN Applied Sciences

Facile synthesis of nitrogen and sulfur co-doped hollow microsphere polymers from benzothiazole containing wastewater for water treatment

(2021) Linbi Zhou et al.   CHEMOSPHERE

Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane

(2021) John A. Agwupuye et al.   MATERIALS CHEMISTRY AND PHYSICS

First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate

(2020) Maris A. Cinelli et al.   JOURNAL OF MEDICINAL CHEMISTRY

Theoretical Analysis of Solvent Polarity Effect on the Electronic and Spectroscopic Properties (IR and UV) of the Ni(CO)2(NHC)2 Complex (NHC = 1H-Imidazol-2-ylidene)

(2020) Mona Kiani et al.   Russian Journal of Physical Chemistry A

Synthesis, Antimicrobial, Antioxidant and Molecular Docking Studies on Novel 6-Methoxybenzothiazole-piperazine Derivatives with Propanamide Chain

(2020) Nesrin Atiah Alhusadi et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

A Mini-Review on Pharmacological Importance of Benzothiazole Scaffold

(2020) Mohammad Asif et al.   MINI-REVIEWS IN ORGANIC CHEMISTRY

Review of the synthesis and biological activity of thiazoles

(2020) Sukinah H. Ali et al.   SYNTHETIC COMMUNICATIONS

Vibrational spectra and molecular structure of sulfanilamide: IR and Low temperature Raman studies and DFT investigation of monomeric and dimeric forms

(2020) Gaurav Srivastav et al.   VIBRATIONAL SPECTROSCOPY

Outstanding anticorrosion and adsorption properties of 2-amino-6-methoxybenzothiazole on Q235 and X70 carbon steels: Effect of time, XPS, electrochemical and theoretical considerations

(2020) Demian I. Njoku et al.   JOURNAL OF MOLECULAR LIQUIDS

Microwave irradiated one pot, three component synthesis of a new series of hybrid coumarin based thiazoles: Antibacterial evaluation and molecular docking studies

(2020) Srikanth Mamidala et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, quantum chemical study, AIM simulation, in silico ADMET profile analysis, molecular docking and antioxidant activity assessment of aminofuran derivatives

(2019) Iqbal Azad et al.   JOURNAL OF MOLECULAR STRUCTURE

Computational study on interactions between CO2 and (TiO2)n clusters at specific sites

(2019) Hitler Louis et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

Spectroscopic and Theoretical Studies of Potential Anti-Inflammatory Polycyclic Aromatic Fluorophenyl Substituted Acyclic and Heterocyclic Analogues Synthesized from 4,4′-Difluorophenylchalcone

(2019) Y. Sheena Mary et al.   POLYCYCLIC AROMATIC COMPOUNDS

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method

(2018) R. Bhuvaneswari et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, characterization and computational studies of 2-cyano-6-methoxybenzothiazole as a firefly-luciferin precursor

(2018) Ghasem Shahmoradi et al.   HETEROCYCLIC COMMUNICATIONS

Synthesis, characterization, biological activity and theoretical studies of a 2-amino-6-methoxybenzothiazole-based fluorescent Schiff base

(2018) Gökhan Alpaslan et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical analysis of the experimental UV-Vis absorption spectra of some phenolic Schiff bases

(2017) Jelena Đorović et al.   MOLECULAR PHYSICS

An Empirical IR Frequency Map for Ester C═O Stretching Vibrations

(2016) Sean C. Edington et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and theoretical studies of (FT-IR, FT-Raman, UV–Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one

(2015) P. Govindasamy et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

(2013) Maria Castro et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations

(2013) María L. Roldán et al.   JOURNAL OF MOLECULAR STRUCTURE

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

(2012) Benjamin D. Dunnington et al.   Journal of Chemical Theory and Computation

A high-affinity, dimeric inhibitor of PSD-95 bivalently interacts with PDZ1-2 and protects against ischemic brain damage

(2012) A. Bach et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chiral Brønsted Acid from a Cationic Gold(I) Complex: Catalytic Enantioselective Protonation of Silyl Enol Ethers of Ketones

(2011) Cheol Hong Cheon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A new vibrational study of Acetazolamide compound based on normal coordinate analysis and DFT calculations

(2010) S.A. Brandán et al.   JOURNAL OF MOLECULAR STRUCTURE

Mechanisms of ischemic brain damage

(2008) Kristian P. Doyle et al.   NEUROPHARMACOLOGY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS