Beschreibung
Driven by a steady improvement of computational hardware and significant progress in ab initio method development, quantum-mechanical approaches can now be applied to study the charge transfer process between bioactive molecules and the acceptor molecules. Accordingly, using General Atomic and Molecular Electronic Structure System (GAMESS) computations as a package of chem Bio 3D ultra 12.0, charge transfer (CT) complexation between 6-(trifluoromethyl) furo [2, 3-b] pyridine-2-carbohydrazides (FP2C) and sigma acceptor iodine (I2) has been studied. MM2 method has been applied at Restricted Hartree-Fock (RHF)/3-21G level for energy optimization of FP2C and Iodine (I2).
Autorenporträt
Working as an Assoc. Prof, UGC affairs coordinator, Board of studies member, Model United Nations coordinator, and Eco-club coordinator in Vignana Bharathi Institute of Technology, Aushapur, Published Five international reputed papers in renowned journals like Elsevier, springer and so on, and participated in more than 20 conferences and seminars.
Herstellerkennzeichnung:
OmniScriptum SRL
Str. Armeneasca 28/1, office 1
2012 Chisinau
MD
E-Mail: info@omniscriptum.com
