Computational and theoretical chemistry of newly synthesized and characterized 2,2'-bis-N-acetamides

Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to their carbocyclic counterparts, making them a promising approach for synthesizing novel bis-tetrazole acetamides. Synthesized compounds A-F, some of whi...

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Veröffentlicht in:	BMC chemistry 2023-08, Vol.17 (1)
Hauptverfasser:	Ejaz, Syeda Abida, Farid, Aftab, Zargar, Seema, Channar, Pervaiz Ali, Aziz, Mubashir, Wani, Tanveer A, Attaullah, Hafiz Muhammad, Ujhan, Rabail, Tehzeeb, Arfa, Saeed, Aamer, Ali, Hafiz Saqib, Erben, Mauricio F
Format:	Artikel
Sprache:	eng
Schlagworte:	Comparative analysis Density functionals Force and energy Ionization Mechanical properties Molecular dynamics Nuclear magnetic resonance spectroscopy Pyridine Thermodynamics Tumor proteins
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