☆ 4.6 Article

Non-covalent interactions and spectroscopic study of chalcone derivative 1-(4-chlorophenyl)-3-(5-methylfuran-2-yl) prop-2-en-1-one

JOURNAL OF MOLECULAR STRUCTURE (2020)

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JOURNAL OF MOLECULAR STRUCTURE

Volume 1201, Issue -, Pages -

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ELSEVIER

DOI: 10.1016/j.molstruc.2019.127145

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Chemistry, Physical

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University Grants Commission (UGC), New Delhi [F.15-1/2014-15/PDFWM-2014-15-GEUTT-24257 (SA-II)]

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Abstract

Flavonoids are an object of continuously growing interest because of their simple structure and abundance in nature. Among flavonoids; chalcone derivatives have been identified as very useful compounds, showing a variety of bioactivity and nonlinear optical activity. A combined experimental and theoretical study of a newly synthesized heterocyclic chalcone derivative chemically named as 1-(4-chlorophenyl)3-(5-methylfuran-2-yl) prop-2-en-1-one (CPMFP) has been characterized using FT-IR, FT-Raman and UV-Vis spectroscopy (113)and their experimental results were analyzed in the light of theoretical results obtained by density functional method. The comparison of experimental and calculated UV-Vis absorption spectrum, HOMO-LUMO energy gap and related parameters describing the electronic transitions has been discussed. The first order hyperpolarizability has been calculated using the finite field approach which shows the feeble nonlinear optical behavior of the title compound. The natural bond orbital (NBO) analysis has revealed the bonding-antibonding interactions present in the title compound. The possible sites for the electrophilic/nucleophilic attack have been predicted through the molecular electrostatic potential surface map. In addition to this, a complete quantum theory of atom in molecule (QTAIM) and multi-wavefunction (Multiwfn) analysis of monomer and dimer models of CPMFP has been performed which showed the strength and type of inter/intra molecular interactions present in the title compound. (C) 2019 Elsevier B.V. All rights reserved.

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Article Chemistry, Physical

Synthesis, spectroscopic characterizations, DFT calculations and molecular docking studies of new quinoline-oxirane/piperidine/morpholine hybrids from quinoline gem-dicyanoepoxide

Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah

Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

A significantly fluorescence-enhanced probe for Al3+based on a new AIEgens Mn-based metal-organic frameworks

Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang

Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

One-pot cocrystallization of mononuclear and 1D cobalt(II) complexes based on flexible triclopyr and 2,2′-bipyridine coligands: Structural analyses, conformation comparison, non-covalent interactions and magnetic properties

Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang

Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Synthesis and characterization of supramolecular assembly probenecid cocrystal

Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang

Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Water soluble spiropyran for Hg2+sensing in water

Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa

Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Preparation and performance of superhydrophobic surfaces with low surface energy modified attapulgite

Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie

Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

One-pot synthesis of ligand-free highly active Pd catalyst supported on NiFe spinel oxide for Suzuki-Miyaura cross-coupling reaction

Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen

Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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Article Chemistry, Physical

Design, development and characterization of the Apremilast and Indomethacin coamorphous system

Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra

Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.

JOURNAL OF MOLECULAR STRUCTURE (2024)

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