TY - JOUR
T1 - Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril
AU - Undiandeye, Uzitem J.
AU - Louis, Hitler
AU - Gber, Terkumbur E.
AU - Egemonye, Thank God C.
AU - Agwamba, Ernest C.
AU - Undiandeye, Ifeoma A.
AU - Adeyinka, Adedapo S.
AU - Ita, Benedict I.
N1 - Publisher Copyright:
© 2022 Indian Chemical Society
PY - 2022/7
Y1 - 2022/7
N2 - 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.
AB - 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.
KW - DFT
KW - Enalopril
KW - Lisinopril
KW - Photovoltaic
KW - Spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85130404367&partnerID=8YFLogxK
U2 - 10.1016/j.jics.2022.100500
DO - 10.1016/j.jics.2022.100500
M3 - Article
AN - SCOPUS:85130404367
SN - 0019-4522
VL - 99
JO - Journal of the Indian Chemical Society
JF - Journal of the Indian Chemical Society
IS - 7
M1 - 100500
ER -
