In Silico Studies of Charge Transfer Complexes of 6-(Trifluoromethyl)furo[2,3-b]pyridine-2-carbohydrazides with Iodine as σ-Acceptor
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.
KeywordsFP2C I2 Charge transfer complexation GAMESS and in silico study
- 1.Delagado, J.N., Remers, W.A. (eds.): Wilson and Gisfold’s Textbook of “Organic Medicinal and Pharmaceutical Chemistry”, vol. 413, 9th edn. Lippincott-Raven Publishers, PhiladelphiaGoogle Scholar
- 3.Murata, T., Morata, Y., Fukui, K., Sato, K., Shiomi, D., Takui, T., Maesato, M., Yamochi, H., Saito, G., Nakasuji, K.: A purely organic molecular metal based on a hydrogen-bonded charge-transfer complex: crystal structure and electronic properties of TTF-imidazole–p-chloranil. Angew. Chem. Int. Ed. Engl. 43, 6343–6346 (2004). https://doi.org/10.1002/anie.200460801CrossRefGoogle Scholar
- 5.Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S., Windus, T.L., Dupuis, M., Montgomery, J.A.: General atomic and molecular electronic structure system. J. Comput. Chem. 14, 1347–1363 (1993). https://doi.org/10.1002/jcc.540141112CrossRefGoogle Scholar
- 6.Khan, Z.F.: ChemBio3D Ultra12.0 with GAMESS interface. The Islamic 830 University, issue: 20.2Google Scholar