Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4′-methylbiphenyl-2-carbonitrile

Kaur, Manpreet; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Yathirajan, H. S.; Siddegowda, M. S.; Alsenoy, C. Van

doi:10.1016/j.saa.2012.08.061

Cited by 56 publications

(4 citation statements)

References 35 publications

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“…One of the significant aspects of NBO analysis is that it analyzes the delocalization of electronic charges, and the charge density transfers from fragment 1 to the fragment 2 region of the system with the A−π–A architecture. The second-order Fock matrix is employed to calculate several types of interactions and their stabilization energies on the NBO basis …”

Section: Results and Discussionmentioning

confidence: 99%

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Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective

et al. 2023

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Hydrazone compounds with remarkable nonlinear optical (NLO) properties were found with vast applications due to their cost-effective synthesis and greater stability. Therefore, we synthesized hydrazone scaffolds (TCAH1–TCAH8) by condensation reaction, and their structural confirmation was accomplished with spectroscopic methods (1H-, 13C-NMR, and HRMS). Quantum chemical calculations were also performed at B3PW91/6-311G(d,p) functional of DFT to explore electronic, structural, and chemical properties. To understand the NLO responses of afore-said chromophores, various kinds of analyses such as natural bonding orbitals (NBOs), frontier molecular orbitals (FMOs), UV–vis analysis, and density of states (DOS) were performed. Findings showed that the HOMO–LUMO energy gap in TCAH8 (3.595 eV) was found to be lower than the TCAH1–TCAH7 (4.123–3.932 eV) with a large red shift which leads to a substantial NLO response. Furthermore, strong intramolecular interactions showed the highest stabilization energy (24.1 kcal mol–1) for TCAH8 in the NBO transitions, combined with the least binding energy. The significant NLO response of TCAH4 was explored with ⟨α⟩, βtot, and ⟨γ⟩ values as 5.157 × 10–23, and 2.185 × 10–29, and 2.753 × 10–34 esu, respectively, among the entitled compounds. The recent findings may inspire scientists to develop extremely effective NLO materials for forthcoming hi-tech applications.

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Section: Results and Discussionmentioning

confidence: 99%

“…The second-order Fock matrix is employed to calculate several types of interactions and their stabilization energies on the NBO basis. 29 …”

Section: Results and Discussionmentioning

confidence: 99%

Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective

et al. 2023

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“…The second hyperpolarizability of all ADPAnanocages shows high values in comparison with ADPA (table 1). The polarizability in contrast with that of ADPA also indicates changes in complexes [54,55]. The high values of hyperpolarizabilities are due to the participation of excess diffuse electrons [56,57].…”

Section: Nlo Sers and Docking Studiesmentioning

confidence: 99%

Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Al‐Otaibi

Mary²,

Mary³

et al. 2021

J Mol Model

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Drug delivery clusters based on nanocages recently have been the most capable to study. Adipic acid (ADPA) interaction mechanism over nanocages of X(Al/B)12Y(N/P)12 was investigated. We analyzed various electronic, chemical and spectroscopic properties with nanocages of the adsorbed ADPA molecule. Adsorption energies were calculated to study the adsorption of ADPA with nanocages. Raman enhanced surface scattering is used to track the drug as an effective approach to vibrational spectroscopy. Detection of the drug has been investigated using the SERS properties of nanocages. Title drug acts as a donor of electrons and adsorbs at the electrophilic site of nanocages. Variations in chemical descriptors to recognize the sensing property of ADPA-nanocages are also noted. Analysis of various properties explains enhancement which makes it possible to detect the drug in other products.

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“…The NBO analysis has been performed on NH tautomers of (1) and (2) compounds to elucidate the intramolecular charge transfer (ICT), rehybridization and delocalization of electron density within the molecules and is presented in Table IV. The second-order Fock matrix was performed to evaluate different types of donor-acceptor interactions and their stabilization energies in the NBO basis [48]. For each donor (i) and acceptor (j), the stabilization energy E(2) associated with the delocalization i → j is determined as…”

Section: Natural Bond Orbital Analysismentioning

confidence: 99%

Theoretical Studies of Molecular Structures, Infrared Spectra, NBO and NLO Properties of Some Novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone Dyes

Eşme

Sağdınç

2016

Acta Phys. Pol. A

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The optimized geometrical structures, infrared spectra, molecular electrostatic potential, natural bond orbital and nonlinear optical properties of 5-phenylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (1) and 5-(4-bromophenylazo)-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (2) dyes with a detailed study on the azo-hydrazone tautomerism in the ground state have been investigated by density functional theory using B3LYP functional with 6-31G(d,p) basis set. Vibrational modes are assigned with the help of vibrational energy distribution analysis program. Highest occupied molecular orbital and lowest unoccupied molecular orbital energies of the (1) and (2) compounds with azo and hydrazone forms were calculated with the same method and basis set. Molecular parameters like global hardness (η), global softness (σ) and electronegativity (χ) were calculated with the results obtained from the highest occupied and lowest unoccupied molecular orbital energies. Nonlinear optical parameters (mean polarizability ( α ), the anisotropy of the polarizability ( ∆α ) and the mean first-order hyperpolarizability ( β )) of the title compounds were investigated theoretically. The atomic charges, electronic exchange interaction, and charge delocalization of the molecules have been studied by natural bond orbital analysis.

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Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4′-methylbiphenyl-2-carbonitrile

Cited by 56 publications

References 35 publications

Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective

Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective

Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Theoretical Studies of Molecular Structures, Infrared Spectra, NBO and NLO Properties of Some Novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone Dyes

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