Vibrational Spectra of Group IIB Halides. II. The Halides of Cadmium and Mercury

Loewenschuss, A.; Ron, A.; Schnepp, O.

doi:10.1063/1.1671408

Cited by 70 publications

(41 citation statements)

References 9 publications

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“…[46] Incidentally, the determination in reference [46b] that some of the HgX 2 molecules are bent is a reversal from conclusions published a decade before [47] in favor of linear geometries for all the molecules. In reference [46b], however, the authors did point out that the influence of the "inert" matrix was not taken into account.…”

Section: A C H T U N G T R E N N U N G Ringmentioning

confidence: 93%

“…[26,47,59,60]) and references therein). However, there are no available experimental geometrical parameters for them because of their minute concentrations in the vapor.…”

Section: Group 12 Dihalide Dimersmentioning

confidence: 96%

“…By 1969, the D 2h geometry (Figure 2 a) was postulated for all the dimers, based on spectroscopic evidence. [47] Nevertheless, geometrical parameters remain elusive for these systems.…”

Section: Group 12 Dihalide Dimersmentioning

confidence: 99%

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Group 12 Dihalides: Structural Predilections from Gases to Solids

Donald

Hargittai

Hoffmann

2008

Chemistry A European J

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Connections between the structures of Group 12 dihalides in their vapor and crystal phases are sought and discussed. The molecular structures of all monomers and dimers (MX(2): M=Zn, Cd, Hg and X=F, Cl, Br, I) were calculated at the density functional B3PW91 and MP2 computational levels. All the monomers are linear, with the mercury dihalide molecules having shorter bonds than their cadmium analogues; the ZnX(2) and CdX(2) structures are similar. The shorter Hg-X distances are traced back to relativistic effects. For the dimers, many possible geometrical arrangements were considered. The zinc and cadmium dihalide dimers have the usual D(2h)-symmetry geometry, whereas the mercury dihalide dimers are loosely-bound units with C(2h) symmetry. The origins of this C(2h) structure are discussed from different points of view, including frontier orbital interactions. The crystals of Group 12 dihalides span a wide range of structure types, from three-dimensional extended solids to molecular crystals. There is an obvious connection between the structures and characteristics of monomers, their dimers, and the crystals they form. The similarities as well as startling differences from the Group 2 dihalides are analyzed.

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Section: A C H T U N G T R E N N U N G Ringmentioning

confidence: 93%

“…[26,47,59,60]) and references therein). However, there are no available experimental geometrical parameters for them because of their minute concentrations in the vapor.…”

Section: Group 12 Dihalide Dimersmentioning

confidence: 96%

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Group 12 Dihalides: Structural Predilections from Gases to Solids

Donald

Hargittai

Hoffmann

2008

Chemistry A European J

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“…The symmetric stretching frequency m(Hg-S) is expected to appear in the 400-200 cm -1 region as a band of In the case of mercury halides, an extensive vibrational spectroscopic data are available both for Raman and i.r., predominantly focused on the dihalides HgX 2 (X = F, Cl, Br, I) in gaseous, molten, matrix, or solid phases [35][36][37][38][39]. The Raman spectra of the solid HgX 2 series (X = Cl, Br, I) are illustrated in Fig.…”

Section: Vibrational Spectramentioning

confidence: 99%

FT-Raman, FT-IR, NMR structural characterization and antimicrobial activities of 1,6-bis(benzimidazol-2-yl)-3,4-dithiahexane ligand and its Hg(II) halide complexes

et al. 2007

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1,6-Bis(benzimidaz-2-yl)-3,4-dithiahexane ligand (L) and its mercury halide complexes were prepared and characterised. The elemental analysis, molecular conductivity, FT-Raman, FT-IR (mid, far), 1 H, 13 C NMR and geometry optimization in MOPAC using MNDOd parameter on CACHE, prove the existence of neutral, mononuclear and the distorted tetrahedral [Hg(L)X 2 ] complexes. In all the three complexes, the ligand acts as a chelating bidentate, through two of the bridging sulphur atoms and together with the monodentate coordination of the two anionic halide ligands to the metal centre forming a possible 4-coordinate compounds. The antimicrobial activities of free ligand, its hydrochlorinated salt, mercury halides and the complexes are evaluated using disk diffusion method in dimethyl sulfoxide (DMSO) as well as the minimal inhibitory concentration (MIC) dilution method, against 10 bacteria. The obtained results from disk diffusion method are assessed in side-by-side comparison with those of Penicillin-g, Ampicillin, Cefotaxime, Vancomycin, Oflaxacin and Tetracyclin well-known antibacterial agents. The results from dilution procedure are compared with Gentamycin as antibacterial and Nystatin as antifungal. The antifungal activities are reported on five yeast cultures namely Candida albicans, Kluyveromyces fragilis, Rhodotorula rubra, Debaryomyces hansenii and Hanseniaspora guilliermondii, and the results are referenced with Nystatin, Ketaconazole and Clotrimazole, commercial antifungal agents. In most cases, the compounds show broad-spectrum (Gram + & Gram -bacteria) activities that are comparatively, slightly less active or equipotent to the antibiotic and antifungal agents in the comparison tests.

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“…This is especially well illustrated in a comparison of the dihalides of Zn, Cd, and Hg and those of the group 2 metals (Ca, Sr, and Ba) in periods 4-6 [3,5]. The group 12 dihalides are all linear molecules in the gas phase [2,4,[6][7][8][9][10][11][12] with relatively large bending force constants [3], but the dihalides of Ca, Sr, and Ba (MX 2 : X = F, Cl, Br, I) are all bent, except for CaCl 2 , CaBr 2 , CaI 2 , and SrI 2 [2,13]. And even though the latter species are linear, they have relatively low barriers to bending.…”

Section: Introductionmentioning

confidence: 95%

Structure, bonding, relativistic effects, and dispersion in the group 12 dihalide (MX2)3 clusters, with lessons from the extended solids

2015

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The prediction of crystal structures for inorganic solids remains a challenge at the frontier of materials science. We examine the relationship between the group 12 dihalide monomers, small oligomers (in particular the trimers), and the extended solids. The clusters are investigated at density functional B3PW91 and MP2 computational levels and at the M06-2X, B97D3, and CCSD(T) levels for the first time for special cases where dispersion is important. Significant patterns in the bonding preferences in the dimers and extended solids of these systems are known to reflect the rigidity of the linear monomers. The trimers evolve typically as one-dimensional extensions of the dimers, but the HgX 2 systems are different: They form loosely bound clusters with a few competitive geometries emerging that imply several potential directions for continued and more strongly bond higher-order clusters. The very weak intermolecular interactions in the Hg systems appear only when relativistic effects are turned on. Otherwise, they behave precisely like their Zn and Cd analogues. The HgF 2 trimers, which have not been considered before, are examined in detail as well. These trimers-especially the fluorides-are somewhat more polar than the isolated monomers and dimers, and we find evidence for a gradual switch to the ionic bonding regime in the HgF 2 clusters on the way to the fluorite extended solid structure. Differences between geometrical preferences obtained at the MP2 versus the B3PW91 levels for the (HgX 2 ) 3 clusters demonstrate the importance of dispersion interactions in the bonding. Successes are reported for other density functional methods that directly address dispersion.

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Vibrational Spectra of Group IIB Halides. II. The Halides of Cadmium and Mercury

Cited by 70 publications

References 9 publications

Group 12 Dihalides: Structural Predilections from Gases to Solids

Group 12 Dihalides: Structural Predilections from Gases to Solids

FT-Raman, FT-IR, NMR structural characterization and antimicrobial activities of 1,6-bis(benzimidazol-2-yl)-3,4-dithiahexane ligand and its Hg(II) halide complexes

Structure, bonding, relativistic effects, and dispersion in the group 12 dihalide (MX2)3 clusters, with lessons from the extended solids

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