Studies on phenylmercury(II) complexes of nitrogen–sulfur ligands: Synthesis, spectral, structural characterization, TD-DFT and photoluminescent properties

Bharti, A.; Bharati, Pooja; Dulare, Ram; Bharty, M.K.; Singh, Dheeraj K.; Singh, Nanhai

doi:10.1016/j.poly.2013.08.032

Cited by 26 publications

(11 citation statements)

References 46 publications

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“…In the case of the Hg‐C 24 derivatives, the bond length for the +2:3 derivative is approximately 27% shorter than that predicted for the neutral complex; however, it is evident that the Hg atom in the neutral complex is at a distance from the nearest carbon (2.89 Å) that would indicate that an Hg‐C bond is not actually formed. In fact, the Hg‐C bonds in phenylcyanamide and phenylmercury complexes are approximately 0.2 Å shorter than what we report for the +2:3 Hg‐C 24 derivative. The bond lengths for Cd‐C for cadmium‐cyclopentadienyl complexes are approximately 2.3 Å and the Zn‐C 24 bond lengths are slightly longer than that reported for Zn‐carbon distances in multidentate N‐heterocyclic carbene complexes and El Mahdy's Zn‐C 60 bond lengths .…”

Section: Resultscontrasting

confidence: 75%

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Haynes

Lopez

Beran

2019

Int J of Quantum Chemistry

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Section: Resultscontrasting

confidence: 75%

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Haynes

Lopez

Beran

2019

Int J of Quantum Chemistry

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“…LINXIR and LINXIR01 (Bharti et al, 2013) seem to illustrate this point. The two (C2/c, Z 0 = 1 and P1, Z 0 = 6) are related by a simple transformation that gives V monoclinic = (2/3)V triclinic (see the supporting information).…”

Section: Possible Sample Biasmentioning

confidence: 85%

High-Z′ structures of organic molecules: their diversity and organizing principles

Brock

2016

Acta Crystallogr B Struct Sci Cryst Eng Mater

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Synopsis: (text) 1. Re: Structures found in the Z'  4 searches (1 pg.; pg. 3). 2. Re: The rejected structures (6 pp.; starts on pg. 4). 3. Re: XY, X = I, Br, Cl; Y = N, O interactions (3 pp.; starts on pg. 10). 4. Re: Complications (4 pp.; starts on pg. 13). 5. Re: Molecular conformations vary little (2 pp.; starts on pg. 17). 6. Re: Two or more H-bonding patterns (3 pp.; starts on pg. 19). 7. Re: Distortions from higher symmetry without an accompanying modulation are uncommon (4 pp.; starts on pg. 22). 8. Re: Sohncke groups are more frequent (1 pg.; pg. 26). 9. Re: There are usually several structural features that each double or triple Z' (2 pp.; starts on pg. 27). 10. Re: Packing units (2 pp.; starts on pg. 29). 11. Re: Ordered faults (5 pp.; starts on pg. 31). 12. Re: Phase sequences (5 pp.; starts on pg. 36). 13. Illustration of an intermediate, hybrid, phase (1 pg.; pg. 41). 14. Re: Polymorphs (7 pp.; starts on pg. 42). 15. Literature citations for the 284 structures in the final list (15 pp.; starts on pg. 49).

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“…For the DFT calculations, the hybrid exchange functional wB97X‐D and the Gaussian type split basis set 6‐311++G(d,p) were used. DFT calculations have been demonstrated to contribute substantially for the understanding of experimental findings of ILs . The studied ion pairs and their water‐associated clusters were simulated without having any restrictions in the input geometries.…”

Section: Methodsmentioning

confidence: 99%

Impact of water on the hydrogen bonding between halide‐based ion‐pairs investigated by Raman scattering and density functional theory calculations

Pandey

Sanchora

Rana

et al. 2019

J Raman Spectroscopy

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We present a study of the impact of water on the size-and electronegativitydependent hydrogen bonds between cation and anion of imidazolium-based ionic liquids (ILs) with halide anions. We have combined Raman spectroscopy with density functional theory (DFT) computations to characterize the intermolecular associations of cation-anion-water moieties. The Raman band at~1,422 cm −1 , which is assigned to the ν(N─CH 2 ─CH 3 ) vibration of the ethyl chain in the neat ion pairs (pure ion pairs), is blue shifted by +7, +4, and +3 cm −1 for 1-ethyl-3-methylimidazolim (C 2 mim) cation-based C 2 mim X ion pairs with X = Cl, Br, and I, respectively, in a water-rich environment. Simultaneously, upon dilution, a new peak at~1,438 cm −1 starts to appear at the high-wavenumber side with continuously increasing intensity. These significant perturbations of the ν(N─CH 2 ─CH 3 ) vibrational mode in water environment are a clear indication of the change in the alkyl chain conformation. Further, the relative intensities of the Raman bands at~2,946 and~2,950 cm −1 corresponding to ν s (CH 2 ) and ν as (CH 3 ) of the ethyl chain, respectively, were significantly changed upon dilution, which also confirms the conformational change of the alkyl chain. The Raman band belonging to the C 4/5 ─H stretch mode was significantly blue shifted by +33, +41, and +42 cm −1 going from the studied neat ion pairs having Cl, Br, and I anions to the corresponding water mixtures, respectively. Significant changes were also observed for the ν(C 2 ─H) vibrational mode of the ion pairs in water environment;here, we observed blue shifts of +60, +51, and +50 cm −1 for ion pairs having Cl, Br, and I anions, respectively. These results confirm the weakening of the ion-pair interaction due to the interaction with water molecules. In contrast to the ILs with halide anions, C 2 mim BF 4 does not show any variation in the Raman peak positions upon dilution. Experimental results are nicely supported by the results of DFT calculations, and a sensible connection was established. K E Y W O R D Sionic liquids, hydrogen bonds, Raman spectroscopy, density functional theory calculations Deepak K. Pandey and Paridhi Sanchora Authors have contributed equally

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Studies on phenylmercury(II) complexes of nitrogen–sulfur ligands: Synthesis, spectral, structural characterization, TD-DFT and photoluminescent properties

Cited by 26 publications

References 46 publications

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

High-Z′ structures of organic molecules: their diversity and organizing principles

Impact of water on the hydrogen bonding between halide‐based ion‐pairs investigated by Raman scattering and density functional theory calculations

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Studies on phenylmercury(II) complexes of nitrogen–sulfur ligands: Synthesis, spectral, structural characterization, TD-DFT and photoluminescent properties

Cited by 26 publications

References 46 publications

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C24

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C24

High-Z′ structures of organic molecules: their diversity and organizing principles

Impact of water on the hydrogen bonding between halide‐based ion‐pairs investigated by Raman scattering and density functional theory calculations

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Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄