Adjusting the Structure, Band-gap, Optoelectronic Properties and Reactivity of Phenyl-2- Pyridyl Ketoxime via Functionalization With Chemical Groups: a Density Functional Theory Approach.

• Author(s): Chinyere Anyama ; Ayi A. Ayi
• Paper ID: 1707150
• Page: 304-315
• Published Date: 14-02-2025
• Published In: Iconic Research And Engineering Journals
• Publisher: IRE Journals
• e-ISSN: 2456-8880
• Volume/Issue: Volume 8 Issue 8 February-2025

Abstract

The structure of phenyl-2-pyridyl ketoxime (herein PPKO) with formula C12H10N2O extracted from literature and its CH3, OH, NH2 and NO2 modified forms were built with GUASS VIEW 6.0 and optimized at ground state with GAUSSIAN 09 using B3LYP (Beckes’ 3-parameter exchange with Lee-Yang-Parr correlation energy) functional and 6-311+ G(d,p) basis set. Their structural, spectroscopic, optoelectronic and molecular properties were investigated at same molecular level. The HOMO - LUMO energy was used to calculate the quantum descriptors to gain insight into their band gap, reactivity and stability. From our result, we observed a narrowing of the energy gap of PPKO (0.184 eV) to 0.180 eV, 0.176 eV, 0.166 eV and 0.149 eV in CH3-PPKO, OH - PPKO, NH2-PPKO and NO2-PPKO respectively. The optical performance was calculated with Time dependent Self Consistent Field (TD - SCF) and Integral equation formalism polarizable continuum model (IEF - PCM) which is useful in studying vibrational circular dichroism and molecular properties in solution. From our result, the absorption wavelength of PPKO (283 nm) was extended to 284 nm, 307 nm and 356 nm in OH - PPKO, NH2-PPKO and NO2-PPKO respectively. This observed red shift in absorption wavelength is attributed to ?-?* transitions. The simulated FT-IR and Raman spectroscopic information have been reported. The O-H stretch was observed at 3600 cm-1 , 3603 cm-1, 3605 cm-1, 3609 cm-1 and 3585 cm-1 for PPKO, CH3-PPKO, OH - PPKO, NH2-PPKO and NO2-PPKO respectively. The perturbation energy which gives insight into intramolecular and inter molecular interactions between donor and acceptor orbitals was calculated with respect to the second-order Fock matrix perturbation theory. NO2-PPKO showed the greatest perturbation energy (250.92 K/cal/mol) from transitions between ?*C1-N6 and ?*C4-C5 (donor and acceptor orbitals respectively).

Keywords

Bandgap, Stability, Perturbation energy, HOMO-LUMO, Absorption wavelength.

Citations

IRE Journals:
Chinyere Anyama , Ayi A. Ayi "Adjusting the Structure, Band-gap, Optoelectronic Properties and Reactivity of Phenyl-2- Pyridyl Ketoxime via Functionalization With Chemical Groups: a Density Functional Theory Approach." Iconic Research And Engineering Journals Volume 8 Issue 8 2025 Page 304-315

IEEE:
Chinyere Anyama , Ayi A. Ayi "Adjusting the Structure, Band-gap, Optoelectronic Properties and Reactivity of Phenyl-2- Pyridyl Ketoxime via Functionalization With Chemical Groups: a Density Functional Theory Approach." Iconic Research And Engineering Journals, 8(8)