In Silico studies of Charge Transfer Complexes of Bio-Active molecules: In Silico Studies of Charge Transfer Complexes of Bio-Active molecules with Iodine as σ – acceptor - Couverture souple

Kodadi, Shirish Kumar

 
9786202512244: In Silico studies of Charge Transfer Complexes of Bio-Active molecules: In Silico Studies of Charge Transfer Complexes of Bio-Active molecules with Iodine as σ – acceptor
Couverture souple
ISBN 10 : 6202512245 ISBN 13 : 9786202512244
Editeur : LAP LAMBERT Academic Publishing, 2020

Synopsis

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).

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Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2020
Langue
anglais
ISBN 10 
6202512245
ISBN 13 
9786202512244
Reliure
Broché
Nombre de pages
52
Coordonnées du fabricant
non disponible
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