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Title: Geometrical and electronic parameters of 2-arylamino-4-(3-coumarinyl)thiazoles by means of theoretical method
Authors: Brindha, J
Rani, S Mahil
Chithra, V S
Reji, T F Abbs Fen
Keywords: DFT;Electronic properties;Effective atomic charge;Energy gap;Hardness-softness
Issue Date: Sep-2019
Publisher: NISCAIR-CSIR, India
Abstract: The geometrical and electronic parameters of 2-arylamino-4-(3-coumarinyl)thiazoles have been computed theoretically using the Gaussian 09W package of program using B3LYP/6-31G level of theory. The calculated geometrical parameters of 2-arylamino-4-(3-coumarinyl)thiazoles are comparable with the values reported for compounds of similar structure. Optimization reveals that the geometrical parameters are based on the size of the atom, bonding nature and charge transfer. The calculated MOs are supportive to establish the collective electronic properties of the optimized compounds. However, energy gap is an indicator of chemical reactivity, kinetic stability and polarizability.
Page(s): 1063-1066
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.58B(09) [September 2019]

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