Results 231 to 240 of about 6,795,183 (262)

Synthesis, X-Ray Diffraction, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking Studies, and DFT Calculation of New Pyrazolone Derivatives

Polycyclic aromatic compounds (Print), 2023
Pyrazolones derivatives are known for their pharmaceutical and therapeutic activities. In this regard, some new pyrazolone derivatives have been synthesized using cyclocondensation, nucleophilic substitution, and alkylation reactions. Their corresponding
Younesse Ait Elmachkouri, Y. Sert, Ezaddine Irrou, E. Anouar, Hassan Ouachtak, J. Mague, N. K. Sebbar, E. Essassi, Mohamed Labd Taha   +8 more
semanticscholar   +1 more source

Synthesis, Characterisation and Hirshfeld surface analysis of some Mercury(II) molecular adducts with macrocyclic ligands

Research journal of chemistry and environment, 2023
Fifteen complexes of Hg(II) of the type [HgX2.L1-5] with macrocyclic ligands derived from 9,10-phenanthren-quinone and different aliphatic diamines NH2(CH2)nNH2 (where n = 2 or 3 or 4 or 5 or 6) have been synthesised and characterised by elemental ...
Mukta Singh, Rahul Kanaoujiya, S. Srivastava   +2 more
semanticscholar   +1 more source

Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks, and DFT calculations of (2e)-3-(dimethylamino)-1-[5-methyl-1-(4-nitrophenyl)-1h-1,2,3-triazol-4-yl]prop-2-en-1-one

Molecular Crystals and Liquid Crystals
A novel triazole derivative was synthesized and characterized by various spectroscopic techniques such as FTIR, NMR and single crystal X-ray diffraction study.
M. K. Usha, T. N. Lohith, M. Manjula, S. Shetty, B. Kalluraya, D. Revannasiddaiah, M. A. Sridhar   +6 more
semanticscholar   +1 more source

Synthesis, Crystal Structure, Supramolecular Assembly Inspection by Hirshfeld Surface Analysis and Computational Exploration of 4-Phenyl-6-(p-Tolyl)Pyrimidin-2 (1H)-One (PPTP)

Journal of Structural Chemistry, 2023
M. Kurbanova, M. Ashfaq, M. Tahir, A. Maharramov, N. Dege, N. Ramazanzade, E. Çınar   +6 more
semanticscholar   +1 more source

Synthesis, Structural, Spectroscopic, Hirshfeld Surface Analysis and Computational Study of Copper Complex Containing Salicylaldimine Ligands

Journal of Structural Chemistry, 2023
E. Alaman, A. Alaman Ağar, Muhammad Mohsin Tahir, Muhammad Ashfaq, E. Poyraz, N. Dege   +5 more
semanticscholar   +1 more source

Synthesis and Charaterizations of the Schiff Base Derived from 2-Hydroxy-5-Nitrobenzaldehyde Alongwith Hirshfeld Surface Analysis and Computational Study

Journal of Structural Chemistry, 2023
O. Simsek, Muhammad Ashfaq, Muhammad Mohsin Tahir, S. Ozturk, E. Ağar   +4 more
semanticscholar   +1 more source

Structural and computational insights into two trimethylenedipyridine co-crystals: Inputs from X-ray diffraction, Hirshfeld surface, PIXEL, QTAIM and NCI plots

Journal of Molecular Structure, 2023
Pratik Dey, Samiul Islam, Prantik Das, S. Seth   +3 more
semanticscholar   +1 more source

Hirshfeld surface analysis

, 2009
M. Spackman, D. Jayatilaka
semanticscholar   +1 more source

Spectral investigation, TD-DFT study, Hirshfeld Surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5-bromolindolin-2,3-dione

Journal of Molecular Structure, 2023
Nourdine Boukabcha, Abdelmadjid Benmohammed, Mohammed Hadj Mortada Belhachemi, Meriem Goudjil, S. Yahiaoui, Y. Megrouss, Ahmed Djafri, N. Khelloul, Zohra Douaa Benyehlou, A. Djafri, A. Chouaih   +10 more
semanticscholar   +1 more source

Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies

, 2023
Km. Garima, Aysha Fatima, Km. Pooja, Sandhya Savita, Manoj Sharma, Mohit Kumar, S. Muthu, N. Siddiqui, S. Javed   +8 more
semanticscholar   +1 more source