Novel two step synthesis of bis/Mono 1-aryl-1H-tetrazole-5-carboxylic acid

Abstract

Some novel compounds of bis/mono 1-aryl-1H-tetrazole-5-carboxylic acid are synthesized by the hydrolysis of two different synthesized esters, they are ethyl-1-aryl-1H-tetrazole-5-carboxylate and ethyloxo(1-aryl-1H-tetrazol-5-yl)acetate. The ethyl-1-aryl-1H-tetrazole-5-carboxylate is resistant to get hydrolyzed, whereas the ethyloxo(1-aryl-1H-tetrazol-5-yl) acetate undergoes hydrolysis process and converts the ester to title compound. All the synthesized compounds are characterized by IR, ¹H and ¹³C NMR, mass and elemental analysis.The ethyl-1-aryl-1H-tetrazole-5-carboxylateis optimized by DFT B3LYP method and the HOMO and LUMO energy is 5.14 eV and also there is a formation of a weak bond between O₁₈ and C₈ as observed from the AIM analysis result.

GRAPHICAL ABSTRACT

KEYWORDS:

• AIM
• 1-aryl-1H-tetrazole-5-carboxylic acid
• DFT
• ethyl-1-aryl-1H-tetrazole-5-carboxylate
• ethyloxo(1-aryl-1H-tetrazol-5-yl) acetate

Additional information

Funding

One of the authors, S. Chandrakumari is thankful to UGC-Rajiv Gandhi National Fellowship [RGNF-2017-18-SC-TAM-31743] for financial support.