A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies

Raza, Abdul Rauf; Nisar, Bushra; Khalid, Muhammad; Gondal, Humaira Yasmeen; Khan, Muhammad Usman; Morais, Sara Figueirêdo de Alcântara; Tahir, Muhammad Nawaz; Braga, Ataualpa Albert Carmo

doi:10.1016/j.saa.2019.117995

Cited by 28 publications

(8 citation statements)

References 46 publications

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“…Another important parameter that contributes much to the charge-transfer characteristics is the excitation or transition energy. 50…”

Section: Resultsmentioning

confidence: 99%

“…Another important parameter that contributes much to the charge-transfer characteristics is the excitation or transition energy. 50 According to the literature, molecules having a lower excitation energy value possess a higher charge-transport ability. The overall decreasing order of excitation energies of the investigated compounds was: 4d 4 4a 4 4b 4 4c 4 4e.…”

Section: Uv-visible Analysismentioning

confidence: 99%

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Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

et al. 2022

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“…Another important parameter that contributes much to the charge-transfer characteristics is the excitation or transition energy. 50…”

Section: Resultsmentioning

confidence: 99%

Section: Uv-visible Analysismentioning

confidence: 99%

Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

et al. 2022

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“…The small drop in λ max value stemmed from the replacement of toxic –CN group in the terminal regions of TPBR1 with –CF 3 , –NO 2 , –F and –Cl in the derivatives posing environmental friendly compounds with less toxic impact 62 . Another crucial parameter to evaluate the performance of NLO materials is the excitation or transition energy 63 . It has been seen in literature that molecule having lower excitation energy possess greater charge transport ability.…”

Section: Resultsmentioning

confidence: 99%

Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

Khalid

Khan

Arshad

et al. 2022

Sci Rep

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In current era, non-fullerene (NF) chromophores have been reported as significant NLO materials due to promising optoelectronic properties. Therefore, a series of NF based chromophores abbreviated as TPBD2-TPBD6 with D–π–A architecture was designed from the reference compound (TPBR1) by its structural tailoring with an efficient donor and various acceptor groups for the first time. First, the structures of said compounds were optimized at M06-2X/6-311G (d,p) level. Further, the optimized structures were utilized to execute frontier molecular orbitals (FMOs), UV–Visible (UV–Vis) absorption, density of states (DOS) and transition density matrix (TDM) analyses at the same level to understand the non-linear (NLO) response of TPBR1 and TPBD2-TPBD6. Promising NLO results were achieved for all derivatives i.e., the highest amplitude of linear polarizability ⟨α⟩, first (βtotal) and second ($$\gamma$$ γ total) hyperpolarizabilities than their parent molecule. The compound TPBD3 was noted with the most significant NLO properties as compared to the standard molecule. The structural modeling approach by utilizing the acceptor molecules has played a prominent role in attaining favorable NLO responses in the molecules. Thus, our study has tempted the experimentalists to synthesize the proposed NLO materials for the modern optoelectronic high-tech applications.

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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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A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies

Cited by 28 publications

References 46 publications

Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

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

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