Name: 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 (en Inglés)
SKU: 52694472
Price: 786.27 MXN
Availability: InStock
Author: Shirish Kumar Kodadi
ISBN: 9786202512244

portada 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 (en Inglés)

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 (en Inglés)

Formato

Libro Físico

Editorial

Lap Lambert Academic Publishing

Autor

Shirish Kumar Kodadi

Año

2020

Idioma

Inglés

N° páginas

Encuadernación

Tapa Blanda

ISBN13

9786202512244

Categorías

Química

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 (en Inglés)

Shirish Kumar Kodadi (Autor) · Lap Lambert Academic Publishing · Tapa Blanda

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Reseña del libro "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 (en Inglés)"

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).