Experimental and computational study on [2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine]-(dithiocyanato)mercury(II)

Kurtaran, Raıf; Odabaşıoğlu, Sinem; Azizoğlu, Akın; Kara, Hülya; Atakol, Orhan

doi:10.1016/j.poly.2007.07.021

Cited by 114 publications

(47 citation statements)

References 22 publications

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“…An electronic system with a larger HOMO-LUMO gap should be less reactive than one having a smaller gap. 60 In the present study, the HOMO-LUMO gap values of the molecule are at 3.765, 3.783 and 10.070 eV for B3LYP/6-311G(d, p), B3LYP/6-31G(d, p) and for HF/6-31G(d, p) methods, respectively, as seen in Table 5.…”

Section: Resultssupporting

confidence: 51%

Experimental and ab initio Computational Studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

Yüksektepe¹,

Saraçoğlu²,

Çalışkan³

et al. 2010

Bulletin of the Korean Chemical Society

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A new hydrazone derivative compound has been synthesized and characterized by IR, 1 H-NMR, 13 C-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound crystallizes in monoclinic space group C2/c. In addition to the crystal structure from X-ray experiment, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-31G(d, p) methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine conformational flexibility, molecular energy profile of (1) was obtained by semi-empirical (AM1) calculation with respect to a selected degree of torsional freedom, which was varied from -180 o to +180 o in steps of 10 o . Molecular electrostatic potential of the compound was also performed by the theoretical method.

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Section: Resultssupporting

confidence: 51%

Experimental and ab initio Computational Studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

Yüksektepe¹,

Saraçoğlu²,

Çalışkan³

et al. 2010

Bulletin of the Korean Chemical Society

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“…The selenocyanate groups are quasi-linear as indicated by the Se1-C16-N6 and Se2-C17-N7 angles which are 179.4(4)° and 178.0(4)°, respectively ( Table 2). All the bond lengths and angles are comparable with those in similar structures [3][4][5]. The N atoms of the SeCN are engaged in two strong intermolecular H-bonding interactions (Table 3, Fig.…”

Section: Description Of the Crystal Structuresupporting

confidence: 73%

“…The compound 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine (bdmpp) [1] has been used as versatile terpyridine analogue ligand because of its easy preparation and modification to prepare copper [2], cobalt [3] and mercury [4] monomeric complexes, and nickel [5] and cadmium [6] dinuclear complexes with the aid of pseudohalogens. Transition metal complexes with pseudohalogens have attracted much interest due to their structures and magnetic properties [7][8][9].While charged ligands like azide and thiocyanate, however, are known for their versatile behaviors as bridging ligands in end-to-end and/or end-on fashions [10,11], complexes containing selenocyanate anion have been rarely studied so far.…”

Section: Introductionmentioning

confidence: 99%

Experimental and computational investigations of a cadmium(II) mononuclear complex with 2,6-Bis(3,5-dimethyl-N-pyrazolyl)pyridine (bdmpp) and selenocyanate as ligands

et al. 2009

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C-NMR, UV-Vis) analyses, differential scanning calorimetry, and single crystal X-ray diffraction studies. X-ray analysis showed that the structure was crystallized in the monoclinic space group Cc with a = 9.031(2), b = 13.884(3), c = 16.910(3) Å, and Z = 4. The geometry around the cadmium atom is distorted octahedral with a CdN 3 Se 2 O setup. The N atoms of the SeCN are engaged in two strong intermolecular H-bonding interactions forming a 3D supramolecular polymeric network. The geometry and vibrational frequencies of complex 1 computed with the DFT methods (BLYP, B3LYP, B3PW91, MPW1PW91) are in better agreement with experiment than those obtained with the ab-initio method except for the bond angles. The molecular orbital diagram has been also calculated and visualized at the B3LYP/LanL2DZ level of theory. Warsaw and Springer-Verlag Berlin Heidelberg. © Versita

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“…A molecule with small HOMO-LUMO energy gap is called a soft molecule; it is more polarizable and has high chemical reactivity and low kinetic stability, [44]. An electronic system with a larger HOMO-LUMO gap is should be less reactive than one having a smaller gap [45] also called hard molecule. As seen from the Table 3; the HOMO and LUMO energies are calculated as 8.01 and 9.65eV at the B3LYP/Gen level, 8.11 and 9.04eV at the TD-B3LYP/Gen level.…”

Section: Electronic Propertiesmentioning

confidence: 99%

STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND

Kiraz¹,

Kaya²

2017

NWSA

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The use of biomaterials is increasing today and some of the most challenging materials are Calcium compounds. This computational study on calcium compound provides a framework for new materials design and selection for biomaterials used in many areas. The reason of that Ca(PO -4 ) 2 compound studied for this work. All the calculations are carried out on the Gaussian 09.C1 program using Density Functional Theory with the B3LYP hybrid functional method, GEN basis set (we used for phosphorus and oxygen 6-31++G(d, p), for calcium cc-pVDZ). The low HOMO-LUMO gap (1.64eV for DFT at B3LYP/GEN basis level, 0.93eV for TD-DFT at B3LYP/GEN basis level) for the molecule explains the chemical reactivity.Keywords

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Experimental and computational study on [2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine]-(dithiocyanato)mercury(II)

Cited by 114 publications

References 22 publications

Experimental and ab initio Computational Studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

Experimental and ab initio Computational Studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

Experimental and computational investigations of a cadmium(II) mononuclear complex with 2,6-Bis(3,5-dimethyl-N-pyrazolyl)pyridine (bdmpp) and selenocyanate as ligands

STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND

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