2022
DOI: 10.1039/d2ra02209e
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DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

Abstract: Strategies for designing remarkable nonlinear optical materials using excess electron compounds are well recognized in literature to enhance the applications of these compounds in nonlinear optics.

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Cited by 32 publications
(15 citation statements)
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“…Lower the E gap , higher will be the softness and polarizability of the compound which yields high reactivity. 65 Table S25 † reveals that among all derivatives, PMDC7 exhibits highest (0.0488 E h ) value of hardness while, PMDC6 shows lowest value (0.0368 E h ). The decreasing order of hardness is: PMDC7 > PMDC8 > PMD-1 > PMDC3 > PMDC2 > PMDC4 > PMDC5 > PMDC6.…”
Section: Resultsmentioning
confidence: 99%
“…Lower the E gap , higher will be the softness and polarizability of the compound which yields high reactivity. 65 Table S25 † reveals that among all derivatives, PMDC7 exhibits highest (0.0488 E h ) value of hardness while, PMDC6 shows lowest value (0.0368 E h ). The decreasing order of hardness is: PMDC7 > PMDC8 > PMD-1 > PMDC3 > PMDC2 > PMDC4 > PMDC5 > PMDC6.…”
Section: Resultsmentioning
confidence: 99%
“…The electron density difference map (EDDM) analysis was accomplished to comprehend the subsequent charge density present on the compounds and the reorganization of electrons after charge transfer [63]. It also delivers information about the distribution of electrons after transition from ground to excited state [17] and provides visualization of the difference of electron density that is, charge density present on the excited‐state molecular orbitals subtracted from the ground state molecular orbitals ( ρ excited − ρ ground ) [37]. So, the EDDM of cage and all the designed complexes were computationally simulated at ωB97XD/6–31 + G (d, p) level of theory and have been visualized in Figure 6.…”
Section: Resultsmentioning
confidence: 99%
“…transition from ground to excited state [17] and provides visualization of the difference of electron density that is, charge density present on the excited-state molecular orbitals subtracted from the ground state molecular orbitals (ρ excited À ρ ground ) [37]. So, the EDDM of cage and all the designed complexes were computationally simulated at ωB97XD/6-31 + G (d, p) level of theory and have been visualized in Figure 6.…”
Section: F I G U R Ementioning
confidence: 99%
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“…To obtain a deeper understanding of the binding of ions to the [2.2.2]­cryptand cage, we substitute a phenyl ring in place of one of the central ethyl groups, forming [2.2.2]­benzocryptand , (Figure b). This substitution provides an ultraviolet chromophore that will report on its ionic contents through its electronic spectrum.…”
Section: Introductionmentioning
confidence: 99%