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In Silico Studies of Charge Transfer Complexes of 6-(Trifluoromethyl)furo[2,3-b]pyridine-2-carbohydrazides with Iodine as σ-Acceptor

  • Shirish Kumar Kodadi
  • Parthasarathy Tigulla
Conference paper
Part of the Advances in Intelligent Systems and Computing book series (AISC, volume 768)

Abstract

Comprehending the charge transfer process between bioactive molecules is decisive as this interface can be used to construe the bioactive molecules–receptor interactions. In view of the increasing importance of computational software and considerable progress in ab initio method development, computational software can now be used to study the charge transfer process between bioactive molecules and the acceptor molecules. Accordingly, using General Atomic and Molecular Electronic Structure System (GAMESS) computations charge transfer (CT) complexation between 6-(trifluoromethyl)furo[2,3-b]pyridine-2-carbohydrazides (FP2C) and sigma acceptor iodine (I2) has been studied.

Keywords

FP2C I2 Charge transfer complexation GAMESS and in silico study 

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Copyright information

© Springer Nature Singapore Pte Ltd. 2019

Authors and Affiliations

  1. 1.Department of ChemistryVignana Bharathi Institute of Engineering and TechnologyHyderabadIndia
  2. 2.Department of ChemistryOsmania UniversityHyderabadIndia

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