How does theory compare to experiment for oscillator strengths in electronic spectra? Proposing range-separated hybrids with reliable accountability

Soltani Nejad, Mahdi; Alipour, Mojtaba

doi:10.1039/d3cp04793h

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04793h

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How does theory compare to experiment for oscillator strengths in electronic spectra? Proposing range-separated hybrids with reliable accountability

Mahdi Soltani Nejad,

Mojtaba Alipour

Abstract: The optimally tuned range-separated hybrids are developed and validated for reliable description of oscillator strengths.

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Cited by 3 publications

References 151 publications

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Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches

Hota,

Biswal,

Dash

et al. 2024

J of Physical Organic Chem

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The present work explored the effect of –OH group substitution (o/p) on the spectral and electrochemical behavior of N‐benzylideneaniline. The geometry optimization of unsubstituted and (o/p)‐OH‐substituted analogs revealed the coplanarity of the molecules. The vibrational spectra of the compounds were computed using density functional theory (DFT) and compared with the experimental data. The observed bands were assigned based on total energy distribution (TED). Predicted electronic absorption spectra from time‐dependent density functional theory (TD‐DFT) calculation were compared with the UV–visible spectra of the molecules. The analysis of the lowest spin‐allowed (singlet‐singlet) excited states divulged possible electronic transition. The o‐substituted benzylideneaniline possessed the lowest highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy gap among the substituted and unsubstituted analogs. The intramolecular contacts were interpreted using natural bond orbital and localized molecular orbital analysis. The –CH=N– linkage was investigated as a bridge for the electron delocalization from the donor to acceptor moieties. The manifestation of a reduction peak in the cyclic voltammetric studies confirmed the electrochemical behavior in the –OH‐substituted molecule, which was diffusion‐controlled. The discrepancy in the electrochemical property concerning the position of the –OH substituent of the candidate molecules was put forward.

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Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches

Hota,

Biswal,

Dash

et al. 2024

J of Physical Organic Chem

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Combined Experimental and Theoretical Investigation of the Electrochemical Behavior of Hydroxy‐Substituted Anils

Priyambada Biswal,

Hota,

Ranjan Dash

et al. 2024

ChemistrySelect

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The present work explored the electrochemical behavior of two organic compounds, o‐hydroxybenzylidene‐orthochloroaniline(Anil‐1) and o‐hydroxynaphthalidene‐orthochloro aniline(Anil‐2) through a series of theoretical and experimental investigations. The vibrational frequencies of two anilswere analyzed experimentally by FTIR and theoretically by DFT studies. A comparison of the frequencies with their unsubstituted analog, o‐hydroxybenzylideneaniline, confirmed the electron‐donating nature of the −Cl and −OH substituents in anils. The hyperconjugative interaction energy obtained from NBO analysis divulged the direction of the electron donation from the donor orbitals to the acceptor orbitals. UV‐visible studies illustrated prominent π→π* electronic transitions with significant oscillator strength(0.10–0.26) and molar extinction coefficient(~104) experimentally. Analysis of the global and local reactive descriptors of anils revealed a lower HOMO‐LUMO energy gap of Anil‐2(4.05 eV) than Anil‐1(4.46 eV), corroborating the order of decreasing reactivity to be Anil‐2>Anil‐1. The Cyclic Voltammetry studies disclosed the involvement of an oxidation process in Anil‐1 and Anil‐2 with a higher oxidation potential of Anil‐1 (1.43 V) than Anil‐2(1.31 V) due to the naphthyl moiety of the latter. However, the absence of a cathodic peak in both cases envisaged the irreversible nature of oxidation. The results demonstrated that both the anils could be suitable optical materials for microelectronics applications.

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Calibration of several first excited state properties for organic molecules through systematic comparison of TDDFT with experimental spectra

Wu,

Xie,

Troisi

2024

J. Mater. Chem. C

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How does theory compare to experiment for oscillator strengths in electronic spectra? Proposing range-separated hybrids with reliable accountability

Abstract: The optimally tuned range-separated hybrids are developed and validated for reliable description of oscillator strengths.

Cited by 3 publications

References 151 publications

Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches

Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches

Combined Experimental and Theoretical Investigation of the Electrochemical Behavior of Hydroxy‐Substituted Anils

Calibration of several first excited state properties for organic molecules through systematic comparison of TDDFT with experimental spectra

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