Quantum chemical study of group 14 elements pentacoordinated derivatives—metallatranes

Karlov, Sergey S.; Tyurin, Daniil A.; Zabalov, M. V.; Churakov, Andrei V.; Зайцева, Г. С.

doi:10.1016/j.theochem.2005.01.036

Cited by 49 publications

(30 citation statements)

References 58 publications

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“…The small value of ρ(r) is expected as the d N→Sn distance is large and the strength of the interaction between the Me 3 SnCN molecules is minor. The positive values of ∇ 2 ρ(r) were often found at the bond critical point between atoms involved in dative bonds [84, 94] including the intramolecular N → Sn [95] and O → Sn [78] bonds. The electron kinetic energy density G(r) outweighs the electron potential energy density V(r), resulting in the positive sign of the electron energy density H(r) = G (r) + V(r).…”

Section: All Values In Kcal/molmentioning

confidence: 99%

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

Matczak

2014

Struct Chem

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The N → Sn coordination occurring in the (Me 3 SnCN) 2 dimer has been investigated using various computational methods and several theoretical tools possessing great interpretative potential. The dimer is formed by moving the C≡N fragment of the first Me 3 SnCN molecule close to the Sn atom of the second molecule and the resulting N → Sn coordination corresponds to that observed in the crystal structure of trimethyltin cyanide. The geometry of (Me 3 SnCN) 2 is optimized using the MP2 method and its 11 variants, and then it is compared with the reference geometry obtained at the CCSD level of theory. SCS-MP2 reproduces best the reference geometry of (Me 3 SnCN) 2 and its accuracy is close to that of the MP4 (SDQ) method. Two families of basis sets, namely the correlation-consistent basis sets proposed by Dunning and co-workers and the 'def2' basis sets developed by Ahlrichs and co-workers, are taken into account and their effect on the geometry of the dimer is examined in detail. The intermolecular interaction in (Me 3 SnCN) 2 has been analyzed using SAPT, NBO, QTAIM, and ELF. The results indicate that the (Me 3 SnCN) 2 dimer possesses a weak N → Sn coordination bond whose character is predominantly ionic. A value of −7.64 kcal/mol is proposed to be the best estimate of the interaction energy between the Me 3 SnCN molecules in the dimer.

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Section: All Values In Kcal/molmentioning

confidence: 99%

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

Matczak

2014

Struct Chem

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“…Until now, the results of topological analysis of tincontaining compounds are limited to two hypothetical stannatranes [22], the complex [Sn(C 7 H 8 ) 3 ] 2+ dication [23], the low-coordinated tin Sn 2 (OCH 2 CH 2 NMe 2 )(OPh) dimer [20], hexacoordinated tin(IV) [24] and phenyl (triphenylstannyl)telluride [25,26]. According to the AIM theory, information on chemical bonding can be obtained analyzing the local minima, maxima, and saddle points of the electron density ρ(r) function.…”

Section: Introductionmentioning

confidence: 99%

Understanding the structure of salicyl hydrazone metallocomplexes: crystal structure, AIM and Hirshfeld surface analysis of trichloro-(N-salicylidenebenzoylhydrazinato-N,O,O′)-tin(IV)

et al. 2015

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The results of detailed experimental and theoretical study of chemical intra-and intermolecular bonding of salicyl hydrazone complex with SnCl 3 are described. The chemical bonding pattern in the crystal and isolated molecule is described in terms of Bader's "Atoms in Molecules" (AIM) theory. Analysis of AIM charges has revealed that amount of charge transferred from ligand to SnCl 3 moiety is equal to ≈ 0.3 e that leads to significant redistribution of bond lengths as compared to other tin(IV) salicyl hydrazonates. Comparison of geometry and characteristics of electron density distribution indicates the weakening of coordination Sn-O and Sn-N bonds in isolated molecule in comparison with crystal up to 10 kcal/mol. This effect was explained by the intermolecular H···Cl bonding. According to the Hirshfeld surface analysis, these interactions have the most pronounced contribution to the crystal packing energy. The significance of the present article lies in both the detailed inspection of the crystal packing effect on the coordination bonds of the tin(IV) atom and intermolecular interactions governing the supramolecular self-assembly of hydrogen-bonded chains by means of specific interactions and π···π stacking.

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“…Geometries of atranes have been determined using density functional theory [18]. From Table 7 it follows that the M N bond lengths change under the influence of substituents X.…”

Section: Resultsmentioning

confidence: 99%

“…It follows that the polarizability effect markedly affects the M N bond lengths, calculated by quantum chemistry method [18]. The contributions of Ind, Res and Pol were calculated by Eq.…”

Section: Resultsmentioning

confidence: 99%