Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

Uzitem J. Undiandeye, Hitler Louis, Terkumbur E. Gber, Thank God C. Egemonye, Ernest C. Agwamba, Ifeoma A. Undiandeye, Adedapo S. Adeyinka, Benedict I. Ita

Research output: Contribution to journalArticlepeer-review

66 Citations (Scopus)


There have been numerous attempts to theoretically design a better photovoltaic property with much interest on how to improved absorption and emission parameters of most reactive compounds in respect to dye – sensitized solar cells (DSSCs). This is regardless of the promising futures of the photovoltaic properties. However, for such effective design, it is necessary to understand the electronic and photophysical properties of the dye systems. Herein detailed density functional theory (DFT) and time – dependent DFT (TD-DFT) investigation of the excited state characteristics and the influence of various solvents: water, acetone, ethanol and chloroform on the photophysical properties of enalapril and lisinopril were investigated along with the experimental spectral (UV–vis and FT-IR) analysis. The electronic structure calculations were conducted using the 6–311++G(d,p) basis set in combination with B3LYP, M06-2X, and ꞷB97XD DFT functionals for the structural benchmarking investigations of the studied compounds. Results of the excitation electronic analysis of enalapril was observed to have wavelength absorption in the order gas > chloroform > ethanol > water which correspond to 229.19, 228.81, 228.85, 229.03 nm respectively while Lisinopril have the order of chloroform > gas > water > ethanol which present ethanol have the highest transition energy. In all the studied structured, the transition assignment corresponds to π → π* all corresponding to the Frank -Condon local excitation. It can be inferred from the photovoltaic properties that among the studied compounds in four different phases enalapril have the highest oscillator strength, but the values of light-harvesting efficiency (LHE) varies and show greater stability in Lisinopril. Lisinopril was observed to have the highest value of VOC compared to Enalapril this further confirmed the result obtained from the frontier molecular orbitals.

Original languageEnglish
Article number100500
JournalJournal of the Indian Chemical Society
Issue number7
Publication statusPublished - Jul 2022


  • DFT
  • Enalopril
  • Lisinopril
  • Photovoltaic
  • Spectroscopy

ASJC Scopus subject areas

  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Electrochemistry


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