In the title compound, C(11)H(14)ClNO, the herbicide propachlor, there are significant differences between the three N-C bond lengths [N-C(carbon-yl) = 1.354 (3) Å, N-C(phen-yl) = 1.444 (2) Å and N-C(isoprop-yl) = 1.496 (3) Å], indicating the presence of π delocalization involving the carbonyl group. The N atom lies 0.074 (2) Å from the plane defined by the the three bonded C atoms.

In the title compound, (C(16)H(36)N)(2)[Pd(C(4)N(2)S(2))(2)], the Pd(II) center adopts a distorted square-planar geometry due to the four-membered chelate rings formed by coordination of the 2,2-dicyano-ethyl-ene-1,1-dithiol-ate (i-mnt) ligands [bite angle 75.0159 (17)°]. The bond distances in the coordinated i-mnt ligands indicate some delocalization of the π-system.

In this work, we provide a nuanced view of electron correlation in the context transition metal complexes, reconciling computational characterization via spin and spatial symmetry breaking single-reference methods with qualitative concepts from ligand-field molecular orbital theories. These insights tools to reliably diagnose multi-reference character, our analysis reveals that while strong (i....

The synthesis of the new diethyl ammonium salt of diethylammonium(E)-5-(1,5-bis(4-fluorophenyl)-3-oxopent-4-en-1-yl)-1,3-diethyl-4,6-dioxo-2-thioxohexaydropyrimidin-5-ide 3 via a regioselective Michael addition of N,N-diethylthiobarbituric acid 1 to dienone 2 is described. In 3, the carboanion of the thiobarbituric moiety is stabilized by the strong intramolecular electron delocalization with t...

Electron transfer and delocalization of the pi systems were investigated in mono- and dinuclear Ru complexes with the zwitterionic ligand L = N,N'-diisopropyl-2-amino-5-alcoholate-1,4-benzoquinonemonoiminium.

In the title compound, (C(16)H(36)N)(2)[Pt(C(4)N(2)S(2))(2)], the Pt(II) center adopts a distorted square-planar geometry due to the 4-membered chelate rings formed by coordination to the S atoms of the 1,1-dicyano-ethyl-ene-2,2-dithiol-ate (i-mnt) ligands [bite angle 74.35 (4)°]. The bond distances in the coordinated i-mnt ligands indicate some delocalization of the π-system.

In the mol-ecule of 3-chloro-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-b]quinoline, C17H12ClN3, (I), the dihedral angle between the planes of the pyrazole ring and the methyl-ated phenyl ring is 54.25 (9)°. The bond distances in the fused tricyclic system provide evidence for 10-π delocalization in the pyrazolo-pyridine portion of the mol-ecule, with diene character in the fused carbocyclic ring. I...

keto-enol tautomerism was investigated for ionized pyruvic acid using the dft(b3lyp) method and the larger basis sets [6-31++g(d,p), 6-311++g(3df, 3pd) and aug-cc-pvdz]. change of the tautomeric preference was observed when going from the neutral to ionized tautomeric mixture. ionization favors the enolization process (ketoenol) of pyruvic acid, whereas the ketonization (ketoenol) is preferred ...

Structural rigidity has been found to be advantageous for molecules if they are to find applications in functioning molecular devices. In the search for an understanding of the relationship between the rigidity and complex stability in mechanically interlocked compounds, the binding abilities of two π-electron-rich model compounds (2 and 4), where rigidity is introduced in the form of phenylace...