Quantum Chemical Analysis and Effect of Super Alkali/Super Halogen Doping on the Opto-Electronic Properties of L-Lysine p-Nitrophenolatemonohydrate (LLPNP) Using First Principle

Abstract

In the present communication geometry optimization of LLPNP (L-lysine p-nitrophenolate monohydrate) has been done by using CAM-B3LYP/6-311++G (d,p) and CAM-B3LYP/6-311G(d, p). The calculated correlation factor by both method shows that both methods well-define geometry of LLPNP. The QTAIM (quantum theory of atoms-in-molecules technique) analysis of title molecule is used to explain the geometry of LLPNP. The vibrational frequencies of LLPNP are compared one-to-one by experimental FTIR (Fourier transform infrared spectroscopy) and FT-Raman (Fourier transform RAMAN spectroscopy) frequencies. The correlation factor shows that calculated frequencies are well-matched with experimental frequencies. The Fukui function (FF), NBO (Natural bond orbitals) analysis, HOMO (Highest occupied molecular orbitals) LUMO (Lowest unoccupied molecular orbitals MESP (Molecular electrostatic potential) plot are calculated by CAM-B3LYP/6-311++G (d, p). The TDDFT (time-dependent density functional theory) calculation has been performed on LLPNP in benzene solvent by using the same level theory and calculated UV (Ultraviolet) spectra is compared with experimental UV spectra in benzene solvent. The NLO (Nonlinear optical properties) analysis shows that the title molecule is NLO active agent. The calculated NLO parameters of LLPNP are compared with doped OM₃-LLPNP-MF₂ (M = Li, Na, K).

Keyword:

• QATIM
• TD-DFT
• NLO
• NBO

Additional information

Funding

One of the authors Anoop Kumar Pandey is grateful and thanks to the Uttar Pradesh government (India)[No:46/2021/603/sattar-4-2021-4(56)/2020] for providing him with financial support.