Crystal and molecular structure of bis(2,4-pentanedionato)dimethyltin(IV)

Miller, Glenn A.; Schlemper, E. O.

doi:10.1021/ic50121a038

Cited by 86 publications

(25 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The C-C distances in these six planes, which range from 1.359 to 1.418 A, indicate the existence of conjugation. The C-O distances are almost the same as those of other tincoordinated fl-diketonate rings (Ewings, Harrison & King, 1975;Miller & Schlemper, 1973;Bancroft, Davies, Payne & Sham, 1975). Planes B, IV and VI form an almost complete plane, as shown in Table 2.…”

supporting

confidence: 56%

“…The estimated standard deviations are within 0.004 A, and 0.1 ° including Sn, and 0.01/~ and 0.8 ° excluding Sn. Each of the four Sn-O distances lies within the range of distances found in various tin complexes (Jelen & Lindqvist, 1969;Kamenar & Grdeni6, 1961;Domingos & Sheldrick, 1974a,b;Kiriyama, Kitahama, Nakamura & Kiriyama, 1973;Miller & Schlemper, 1973;van Remoortere, Flynn, Boer & North, 1971;Bancroft, Davies, Payne & Sham, 1975). Sn-O(2) and Sn-O(4) are slightly longer than Sn-O(1) and Sn-O(3), and this could be attributed to some ionic character of the bonds.…”

mentioning

confidence: 54%

See 1 more Smart Citation

Bis(1,3-diphenylpropane-1,3-dionato)tin(II)

Uchida¹,

Kozawa²,

Obara³

1977

Acta Crystallogr Sect B

View full text Add to dashboard Cite

show abstract

supporting

confidence: 56%

mentioning

confidence: 54%

Bis(1,3-diphenylpropane-1,3-dionato)tin(II)

Uchida¹,

Kozawa²,

Obara³

1977

Acta Crystallogr Sect B

View full text Add to dashboard Cite

show abstract

“…In fact the copresence of tin compounds with different structures is easily detected by 119 Sn Mçssbauer spectroscopy. [2,3] The value of dDE obtained for 20 is below the uncertainty associated with DE calcd , implying that the calculated DE value for the structure 20 is consistent with the experimental one, [29] whereas the same analysis performed on 20 a allows us to conclude that this structure, characterized by a j dDE j value larger than the associated error, has to be unequivocally discharged.…”

mentioning

confidence: 68%

“…(2)] relative to some exemplary structures, fully optimized at the same level of theory (see Computational Details), were compared with the corresponding experimental DE values, to address the choice among possible structural hypotheses. The compounds selected, 20 a, 28 a and 28 b are geometrical isomers of 20 [29] and 28, [35] respectively, and the results obtained were collected in Table 2.…”

mentioning

confidence: 99%

DFT Calculations of the Electric Field Gradient at the Tin Nucleus as a Support of Structural Interpretation by ¹¹⁹Sn Mössbauer Spectroscopy

Barone

Silvestri

Ruisi

et al. 2005

Chemistry A European J

View full text Add to dashboard Cite

DFT calculations, using an all-electron basis set and with full geometry optimization, were performed on 34 Sn(II) and Sn(IV) compounds of known structure and (119)Sn Mössbauer parameters, to obtain the theoretical values of the electric field gradient components, V(xx), V(yy), and V(zz), at the tin nucleus. These were used to determine the quantity V = V(zz)[1+ 1/3((V(xx) - V(yy))/((V(zz))(2)](1/2), for each investigated compound, which is related to the quadrupole splitting (DeltaE) parameter according to DeltaE = 1/2eQV, where e is the electronic charge and Q is the quadrupole moment of the tin nucleus. The linear fitting of the correlation plot of the experimental DeltaE, versus the corresponding calculated V values, produced a slope that is equal to 0.93 +/- 0.03 and a correlation coefficient R = 0.982. The value of Q obtained, 15.2 +/- 4.4 fm(2), is in agreement with that previously experimentally determined or calculated by analogous procedures. The calculation method is able to establish the sign of the electric field gradient component V(zz), in agreement with the sign of DeltaE determined experimentally by Mössbauer-Zeeman spectroscopy. The calculated structural parameters are in good agreement with the corresponding experimental data, determined by X-ray crystallography in the solid state, with average structural deviations of about 3 % for bond lengths and angles in the tin environment. Calculated values of DeltaE were obtained from the calibration fitting constant and from the values of V. By comparing experimental and calculated DeltaE parameters, the structure assignment of configurational isomers was successful in two test cases, in agreement with the experimental X-ray crystallographic structures. These results indicate that the method can be used as a tool to support the routine structure interpretation of tin compounds by (119)Sn Mössbauer spectroscopy.

show abstract

“…1 , it is generally felt that in the trans-R,Sn compounds, most of the Sn 5s character will be concentrated in the Sn-R bonds, and the SnL, bonds will involve only Sn 5p character. However, Parish and Platt (7) have pointed out that in cis-R2Sn linkages the Sn 5s character in the Sn--R bonds should be substantially less and Mossbauer center shift values were consistent with this interpretation.…”

Section: Introductionmentioning

confidence: 99%

Mössbauer Spectra, Bonding, and Structure In Sn(IV) Acetylacetonates

Bancroft¹,

Sham²

1974

Can. J. Chem.

View full text Add to dashboard Cite

'19Sn Mossba~~er spectra have been recorded for sixteen acetylacetonates of the type R2-.CI,SnL2 (R = Me, Ph; L = anions of acetylacetone or s~~bstituted acetylacetone) and CI,SnHL. The q~radr~rpole splittings have been ~~s e d to assign stereochemistry for most of these compounds. The good correlation between q~radrupole splitting and center shift for the dimethyl analog~~es shows that there is no appreciable Sn 5s character in the Sn-L bonds. T h e correlation between 'J~I~,.-,,,, and center shift for the dirnethyl compo~rnds is consistent with the above interpretation, and indicates that changes in [Y(O),,]' are dominant in determining both the center shift and J val~res for these compo~rnds. The Mossba~rer parameters for the compo~rnds containing a n e~~t r a l ligand show that the bonding properties of HL are very similar to those of L.The dimethyl compounds all show a prono~rnced Goldanskii Karyagin asylnn~etry in their spectra. The direction of this asymmetry is shown to be consistent with a positive q u a d r~~p o l e splitting for all the dimethyl compounds.Les spectres de I'effet Mossbauer du ' ' 3 n ont etC enregistres po~rr seize acetylacetonates d u type R2-,CI,SnLZ (R = Me, Ph; L = anions de I'acetylacetone ou de I'ncetylacetone s~~b -stituke) et CI,SnHL. Les multiplicitts quadr~~polaires ont ete utilisees pour attrib~rer la stereochimie de la plupart de ces con~posCs. La bonne correlation cntre la rnultiplicite q~radrupolaire et le dtplacement ~L I centre po~rr les analogues du dirnethyle montre qu'il n'y a pas de caractere Sn 5s appreciable dans les liens Sn-L. La correlation entre 'JI19,,,-,,,, et le deplacement ~L I centre pour les coniposes din.~ethyles est compatible avec I'interpretation precedcnte; elle i n d i q~~e que les changements dans [y~(0),.]' sont dominants p o~~r la determination du diplacement d~r centre et des va!eurs de J de ces con~poses. Les parametres de I'elTet Mossba~~cr po~rr les cornposes contenant Lrn ligand neutre montrent que les propriktes de liaison de HL sont ires similaires 6 celles de L.Les coniposCs dimethyles montrent tous Lrne asymetrie marq~ree de Goldanskii-Karyagin dans leur spectre. II est rnontre que la direction de cette asymetrie est compatible avcc Line n l~~l t iplicite d'un quadrupole positif pour taus les colnposes din1etIiylCs.[ T r a d~~i t par le jo~lrnal]Can. J. Chem., 52, 1361 (1974) Introduction A recent structural determination of Me,Sn(acac), (1) confirms the trans-structure proposed from Mossbauer quadrupole splittings (2). However, there is still controversy over the structures of related compounds. For example, McGrady and Tobias (3) assigned the transconfiguration to Ph,Sn(acac),, whereas Mossbauer quadrupole splittings (2) strongly suggested the cis-structure. Also, the mixed Me, Cl and Ph, Cl complexes have been assigned the trans-structure in solution (4), whereas recent n.m.r. studies (5) strongly suggest that these compounds and Ph,Sn(acac), have the cisconfiguration. A recent X-ray report also gives the cis-configuration for C...

show abstract

Crystal and molecular structure of bis(2,4-pentanedionato)dimethyltin(IV)

Cited by 86 publications

References 1 publication

Bis(1,3-diphenylpropane-1,3-dionato)tin(II)

Bis(1,3-diphenylpropane-1,3-dionato)tin(II)

DFT Calculations of the Electric Field Gradient at the Tin Nucleus as a Support of Structural Interpretation by ¹¹⁹Sn Mössbauer Spectroscopy

Mössbauer Spectra, Bonding, and Structure In Sn(IV) Acetylacetonates

Contact Info

Product

Resources

About

Crystal and molecular structure of bis(2,4-pentanedionato)dimethyltin(IV)

Cited by 86 publications

References 1 publication

Bis(1,3-diphenylpropane-1,3-dionato)tin(II)

Bis(1,3-diphenylpropane-1,3-dionato)tin(II)

DFT Calculations of the Electric Field Gradient at the Tin Nucleus as a Support of Structural Interpretation by 119Sn Mössbauer Spectroscopy

Mössbauer Spectra, Bonding, and Structure In Sn(IV) Acetylacetonates

Contact Info

Product

Resources

About

DFT Calculations of the Electric Field Gradient at the Tin Nucleus as a Support of Structural Interpretation by ¹¹⁹Sn Mössbauer Spectroscopy