Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds

Ali, Akbar; Khalid, Muhammad; Marrugo, Kelly P.; Kamal, Ghulam Mustafa; Saleem, Muhammad; Khan, Muhammad Usman; Concepción, Omar; Torre, Alexander F. de la

doi:10.1016/j.molstruc.2020.127838

Cited by 16 publications

(12 citation statements)

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“…These DFT-based calculations play a pivotal role in collecting key structural information as it helps in finding the insight of the reaction mechanism, stability, reacting sites, electronic properties, and so forth . Moreover, nonlinear optical properties (NLOs) can also be accomplished using DFT. − NLO features can be explored at different ranges of wavelengths from the deep infrared to extreme UV region that provide valuable information which can be used in the field of information technology and telecommunication . Currently, many of the valuable phenomena such as quantum computing, quantum optics, particle accelerators, and ultra-cold atoms, and so forth are associated with NLO. , NLO plays a key role in the diversification of lasers together with coherent light as the NLO practice may change the laser light.…”

Section: Introductionmentioning

confidence: 99%

Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach

et al. 2020

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The organic compounds with a π-bond system lead to electric charge delocalization which enables them to reveal fascinating nonlinear optical properties. Mono-carbonyl curcuminoids also have an appealing skeleton from the conjugation view point. Interesting chemical structures of the 3,5-bis(arylidene)-Nbenzenesulfonyl-4-piperidone derivatives motivated us to perform density functional theory (DFT)-based studies. Therefore, computations using the B3LYP/6-311G(d,p) functional of DFT were executed to explore geometric parameters, highest occupied molecular orbital (HOMO)−lowest unoccupied molecular orbital (LUMO) energies, and natural bond orbital (NBO) analyses. Moreover, three different functionals such as HF, B3LYP, and M06 with the 6-311G(d,p) basis set were used to investigate the average polarizability ⟨α⟩ and first hyperpolarizability (β tot )-based properties of all compounds. A good concurrence among calculated and experimental parameters was obtained through root mean square error calculations. The molecular stability of piperidone derivatives was examined using the Hirshfeld surface and NBO analyses. Natural population analysis was also performed to obtain insights about atomic charges. Calculated HOMO−LUMO energies showed that charge transfer interactions take place within the molecules. Moreover, global reactivity parameters including electronegativity, chemical hardness, softness, ionization potential, and electrophilicity were calculated using the HOMO and LUMO energies. The average polarizability ⟨α⟩ and first hyperpolarizability (β tot ) values of all compounds were observed to be larger in magnitude at the aforesaid functional than the standard compound.

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Section: Introductionmentioning

confidence: 99%

Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach

et al. 2020

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“…FMO analysis is mostly used to explain different properties like reactivity, molecular interactions, electronic features, chemical stability, and charge transfer in different compounds. − Various chemists and physicists have exercised FMO investigation to expose the structural and geometrical characteristics of investigated systems. − The aptitude of a molecule to donate or accept the charge density is estimated through FMOs (HOMO and LUMO) energies. , Moreover, the energy gap between HOMO and LUMO ( E g = E LUMO – E HOMO ) is a key sign for nonlinear optical behavior of a compound and also used to gauge several parameters including chemical reactivity, ionization potential, chemical hardness, and chemical softness. A compound is considered soft, least stable, and highly reactive if it has a narrow HOMO–LUMO energy gap and vice versa. , FMO results of 1–4 are presented in Table .…”

Section: Resultsmentioning

confidence: 99%

Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration

et al. 2021

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Compounds having nonlinear optical (NLO) characteristics have been proved to have a significant role in many academic and industrial areas; particularly, their leading role in surface interfaces, solid physics, materials, medicine, chemical dynamics, nuclear science, and biophysics is worth mentioning. In the present study, novel peptoids (1−4) were prepared in good yields via Ugi four-component reaction (Ugi-4CR). In addition to synthetic studies, computational calculations were executed to estimate the molecular electrostatic potential, natural bond orbital (NBO), frontier molecular orbital analysis, and NLO properties. The NBO analysis confirmed the stability of studied systems owing to containing intramolecular hydrogen bonding and hyperconjugative interactions. NLO analysis showed that investigated molecules hold noteworthy NLO response as compared to standard compounds that show potential for technologyrelated applications.

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“…FMOs can play a significant role during molecular interactions . The chemical reactivity and stability might be determined by the energy gap of FMO. − The electronic properties of CPFH, CCPH, and BCPH were determined by FMOs at the CAM-B3LYP/6-311G (d,p) level. The FMOs consist of HOMO, LUMO, HOMO – 1, LUMO + 1, HOMO – 2, LUMO + 2, and their energy gaps (Δ E ) are presented in Table .…”

Section: Results and Discussion (Computational)mentioning

confidence: 99%

An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones

et al. 2020

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Herein, halo-functionalized hydrazone derivatives “2-[(6′-chloroazin-2′-yl)oxy]- N ′-(2-fluorobenzylidene) aceto-hydrazone ( CPFH ), 2-[(6′-chloroazin-2′-yl)oxy]- N ′-(2-chlorobenzylidene) aceto-hydrazones ( CCPH ), 2-[(6′-chloroazin-2′-yl)oxy]- N ′-(2-bromobenzylidene) aceto-hydrazones ( BCPH )” were synthesized and structurally characterized using FTIR, 1 H-NMR, 13 C-NMR, and UV–vis spectroscopic techniques. Computational studies using density functional theory (DFT) and time dependent DFT at CAM-B3LYP/6-311G (d,p) level of theory were performed for comparison with spectroscopic data (FT-IR, UV–vis) and for elucidation of the structural parameters, natural bond orbitals (NBOs), natural population analysis, frontier molecular orbital (FMO) analysis and nonlinear optical (NLO) properties of hydrazones derivatives ( CPFH , CCPH , and BCPH ). Consequently, an excellent complement between the experimental data and the DFT-based results was achieved. The NBO analysis confirmed that the presence of hyper conjugative interactions was pivotal cause for stability of the investigated compounds. The energy gaps in CPFH , CCPH , and BCPH were found as 7.278, 7.241, and 7.229 eV, respectively. Furthermore, global reactivity descriptors were calculated using the FMO energies in which global hardness revealed that CPFH was more stable and less reactive as compared to BCPH and CCPH . NLO findings disclosed that CPFH , CCPH , and BCPH have superior properties as compared to the prototype standard compound, which unveiled their potential applications for optoelectronic technology.

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Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds

Cited by 16 publications

References 50 publications

Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach

Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach

Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration

An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones

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