Substituent effect in para substituted Cr(CO)5–pyridine complexes

Palusiak, Marcin

doi:10.1016/j.jorganchem.2007.05.029

Cited by 57 publications

(36 citation statements)

References 58 publications

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“…On the other hand, the H(ρ) values are negative, as found for shared interactions. This is in agreement with observations made for the Ti-C bonds in titanium complexes [67] and transition metal carbonyl clusters [68], in the case when the metal-ligand bonding has a characteristic that represents a mix of the closed-shell and shared parameters. The strong polar character is also revealed by the large G(rb)/ρ(rb) ratio and atomic charges, while the covalence is manifested by large and negative H(rb)/ρ(rb) ( Table 11).…”

Section: Aim Analysissupporting

confidence: 92%

Solvent Effect on the Structural, Electronic, Spectra Properties and First Hyperpolarizability of W(co)5l, L=(4-Pyridylmethylene)malononitrile

Ghiasi

Nemati

Hakimioun

2016

J. Chil. Chem. Soc.

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In this work, the structural, electronic properties, 14 N NQR parameters and first hyperpolarizability of W(CO) 5 L, L=(4-pyridylmethylene)malononitrile complex were computed in gas phase by hybrid functional PBE method with LanL2DZ, and 6-311G(d,p) basis sets for transition metal and man group elements, respectively. Also, the solvent effect on structural parameters, frontier orbital energies of complexes has been carried out based on Polarizable Continuum Model (PCM). The results indicate that the polarity of solvents has played a significant role on the structures and properties of complex.1 H and 13 C NMR chemical shifts were calculated by using the Gauge-invariant atomic orbital (GIAO) method. By analyzing the structural characteristics of this structure, W-C and W-N bonds were identified and characterized in details by topological parameters such as electron density ρ(r) and Laplacian of electron density 2® ∇ 2 ρ(r) from Bader's atom in molecules theory.

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Section: Aim Analysissupporting

confidence: 92%

Solvent Effect on the Structural, Electronic, Spectra Properties and First Hyperpolarizability of W(co)5l, L=(4-Pyridylmethylene)malononitrile

Ghiasi

Nemati

Hakimioun

2016

J. Chil. Chem. Soc.

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“…Finally, it is well proved in the literature that there is a good relation between bond length and AIM parameters estimated at the BCP of this bond [31][32][33][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63]. Also in the case of here-investigated bonds such close to linear relation can be found.…”

Section: C-c Bondsupporting

confidence: 79%

“…This was proved for different kinds of bonds, among them for covalent bonds [47][48][49], metal-ligand bonds [32,33,[50][51][52][53], hydrogen bonds [31,[54][55][56][57][58][59][60][61], and also different weak interactions [62,63].…”

Section: Methodsmentioning

confidence: 97%

Bonding in β-diketiminate boron and its analogues

2009

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Bonding analysis in b-diketiminate boron and related systems has been performed. For the optimized geometries (MP2/aug-cc-pVTZ), the post-SCF electron density function has been produced and its topological parameters have been analyzed according to Atoms in Molecules Quantum Theory approach. The B-N bond has characteristics similar to those found for TM-ligand bonding. The symmetric character of the B-N interaction found for the b-diketiminate boron results from the fully p-electron delocalized character of the b-diketiminate moiety. If the p-electron system in NCCCN sequence of bonds is localized, the asymmetric B-N bonding is enforced.

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“…It was also demonstrated that the strength of the given chemical bond is related to the amount of electron density in BCP (q BCP ). This observation was made for both shared bonds [45][46][47][48][49][50] and the bonds of closed-shell character [51][52][53][54][55] (Note that some exceptions were also reported [56][57][58]). There are also other parameters of electron density function in BCP, which may give valuable information on the bonding, such as the laplacian of electron density, r 2 qBCP, and its components being the eigenvalues of hessian in BCP 2 .…”

Section: Resultsmentioning

confidence: 71%

EL: the new aromaticity measure based on one-electron density function

Dominikowska

Palusiak

2012

Struct Chem

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Ellipticity of the bond, being the quantity which numerically reflects how far the given chemical bond has elliptic cross-section, may be used to estimate p-electron contribution in bonding. We make use of that fact and develop a new measure of aromaticity-EL index. Since ellipticity is available from calculations on oneelectron density function, EL can be used for both theoretical and experimental data. The EL measure is normalized to make interpretation of this parameter as easy and comfortable as possible. We compare EL values with the values of other commonly used aromaticity measures, such as HOMA, PDI, FLU, and NICS. It appears that the indications of EL are in agreement with indications of other indices and general expectations.

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Substituent effect in para substituted Cr(CO)5–pyridine complexes

Cited by 57 publications

References 58 publications

Solvent Effect on the Structural, Electronic, Spectra Properties and First Hyperpolarizability of W(co)5l, L=(4-Pyridylmethylene)malononitrile

Solvent Effect on the Structural, Electronic, Spectra Properties and First Hyperpolarizability of W(co)5l, L=(4-Pyridylmethylene)malononitrile

Bonding in β-diketiminate boron and its analogues

EL: the new aromaticity measure based on one-electron density function

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