DFT calculations of the tautomerization and NLO properties of 5-amino-7-(pyrrolidin-1-yl)-2,4,4-trimethyl-1,4-dihydro-1,6-naphthyridine-8-carbonitrile (APNC)

Wazzan, Nuha; Safi, Zaki

doi:10.1016/j.molstruc.2017.04.101

Cited by 31 publications

(13 citation statements)

References 34 publications

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“…Hyperpolarizability (βtot) is the key feature to characterize the performance of NLO materials. [25] Numerous studies have been reported to explore inorganic fullerenes (XY)n as they possess unique properties and find extensive applications to design optoelectronic devices. To date, various fullerenes (XY)n from group Ⅲ-Ⅴ have been synthesized by different experimental methods [26].…”

Section: Introductionmentioning

confidence: 99%

A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

Baloach

Ayub

Mahmood

et al. 2021

J Inorg Organomet Polym

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Nonlinear optical materials possess high rank in fields of optics owing to their impacts, utilization and extended applications in industrial sector. Therefore, design of molecular systems with high nonlinear optical response along with high thermodynamic stability is a dire need of this era. Hence, the present study involves investigation of bi-alkali metal doped boron phosphide nanocages M2@B12P12 (M=Li, Na, K) in search of stable nonlinear optical materials.The investigation includes execution of geometrical and opto-electronic properties of complexes by means of density functional theory (DFT) computations. Bi-doped alkali metal atoms introduce excess of electrons in the host B12P12 nanocage. These electrons contribute towards the formation of new HOMO, thus reducing HOMO-LUMO gaps. The reduced HOMO-LUMO gap ranges from 0.63eV to 3.69eV. The diffused excess electrons also come up with increased hyperpolarizability values of complexes i.e. up to 4.0×10 4 au. TD-DFT calculations have been performed to examine crucial transition states and for UV-VIS analysis.IR and DOS spectra have been plotted to support our obtained results. Non covalent interaction (NCI) calculations along with quantum theory of the atoms in molecules (QTAIM) analysis were carried out to understand the bonding interactions between alkali metal atoms and B12P12 nanocage. All obtained results suggest bi-alkali metal doped nanocages as exceptionally stable materials with improved NLO response and superb candidates for their vast applications in optics.

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Section: Introductionmentioning

confidence: 99%

A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

Baloach

Ayub

Mahmood

et al. 2021

J Inorg Organomet Polym

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show abstract

“…Interactions of electromagnetic fields in various media produce new fields changed in frequency, phase, amplitude, or other characteristics of the incident fields resulting nonlinear optical (NLO) properties [89]. The parameter used to evaluate the NLO susceptibility is the total hyperpolarizability (β tot ), meaning that a compound with large β tot value is predicted to be a potential NLO active one and vice versa [11]. Literature shows that experimental determination of the β tot value and therefore the NLO susceptibility is an expensive and laborious process, which led to using the quantum mechanical calculations including the DFT methods for the designing of NLO materials.…”

Section: Parameters Of Nlo Propertiesmentioning

confidence: 99%

“…The larger hyperpolarizability value of one component over the other components means that the electronic charge delocalization is larger in that direction [11]. There are a lot of factors that contribute to enhance the NLO properties of the compounds, which are cumulated with the prospective β tot calculated values [3].…”

Section: Parameters Of Nlo Propertiesmentioning

confidence: 99%

Synthesis and Nonlinear Optical Studies on Organic Compounds in Laser-Deposited Films

Marinescu¹

2019

Applied Surface Science

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Organic semiconductors as active materials in thin-film electronic devices such as alkynes, heterocycles, dyes, ferrocenes, spiranes, or porphyrins, with special geometries and certain electronic molecular parameters, which possess nonlinear optical (NLO) properties and offer several major advantages over their inorganic counterparts, are presented in this chapter. There are a number of simple and versatile techniques that can be employed for the deposition of these important classes of materials. The matrix-assisted pulsed laser evaporation (MAPLE) technique provides advantages with regard to making organic films of different morphologies on different types of substrates. New insights into the crystallization growth mechanisms in MAPLE-deposited conjugated polymer films, which realize the connection between the structure and the carrier transport properties, are discussed herein. Second harmonic generation (SHG) capabilities of the thin films were also investigated.

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“…[4][5][6][7][8] In this context, π-conjugated organic materials have received more attention due to their high nonlinearity and fast response times resulting from the ease of polarizability of the extended mobile π-electron clouds across the molecule. [9][10][11][12][13] Unlike inorganic materials in which band structure phenomena cause nonlinear phenomena, in organic materials and polymers, these phenomena arise from the transition of an electron from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) that caused a transition of the dipole moment from the ground state to the excited state. [14][15][16][17][18] Different types of organic compounds with extensive conjugated π system are expected to exhibit nonlinear optical properties because of π-π interactions that allow an intramolecular charge transfer (ICT).…”

Section: Introductionmentioning

confidence: 99%

4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations

Mostaghni

2021

ACSi

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In this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TDDFT and B3LYP functional with usual 6-31+G(d,p) basis set. The results of HOMO-LUMO and NBO analysis show the low energy gap, high total dipole moment, and hyperpolarizabilities (β, γ) as well as the presence of dipolar excited states with relatively significant dipole-moment changes which are linked to the nonlinearity. The z-scan technique confirmed the NLO properties of title compound. The nonlinear absorption coefficient, refractive index, and third-order susceptibility were found to be 4.044 × 10−1 cmW−1, 2.89 × 10−6 cm2W−1 and 2.2627 × 10−6 esu, respectively. The negative sign of n2 indicated the occurrence of self-defocusing nonlinearity. The results show that the title compound can been used as potential NLO material.

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DFT calculations of the tautomerization and NLO properties of 5-amino-7-(pyrrolidin-1-yl)-2,4,4-trimethyl-1,4-dihydro-1,6-naphthyridine-8-carbonitrile (APNC)

Cited by 31 publications

References 34 publications

A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

Synthesis and Nonlinear Optical Studies on Organic Compounds in Laser-Deposited Films

4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations

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