Results 271 to 280 of about 1,199,262 (305)

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

DFT study and Hirshfeld surface analysis of third polymorph of sulfamerazine

AIP Conference Proceedings, 2016
The third polymorph of sulfamerazine crystallized as two molecules per asymmetric unit having orthorhombic system with space group Pna21. The ab-initio and density functional theory (DFT) are used to optimize the molecular structure and to calculate frontier molecular orbitals and Mullikan charge distributions.
Mahesh K. Patel, Sanjay M. Tailor, Urmila H. Patel   +2 more
openaire   +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

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

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

Hirshfeld surface analysis of diclofenac acid

AIP Conference Proceedings, 2019
Deniz Baylan, Seda Gunesdogdu Sagdinc
openaire   +1 more source

One-dimensional Polymer of Copper with Salicylic Acid and Pyridine Linkers: Synthesis, Characterizations, Solid State Assembly Investigation by Hirshfeld Surface Analysis, and Computational Studies

Journal of Molecular Structure, 2023
Alieva Qudrat M, M. Tahir, K. Munawar, Mehran Feizi‐Dehnayebi, Muhammad Ashfaq, Hasanova Saadat S, Hasanova Ulviyya M, Kerimova Tahira Q, Iskenderova Simuzer A, Alieva Shebnem C, Movsumov Elman Muhammed   +10 more
semanticscholar   +1 more source

Photocatalytic degradation of remdesivir nucleotide pro-drug using [Cu(1-methylimidazole)4(SCN)2] nanocomplex synthesized by sonochemical process: Theoretical, hirshfeld surface analysis, degradation kinetic, and thermodynamic studies.

Environmental Research, 2023
Fazlolah Eshghi, Z. Mehrabadi, Majid Farsadrooh, P. Hayati, H. Javadian, Mehdi Karimi, H. Karimi-Maleh, Sadegh Rostamnia, C. Karaman, Fatemeh Aghababaei   +9 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