Synthesis and antibacterial studies of a new series of 1,2-bis(1,3,4-oxadiazol-2-yl)ethanes and 1,2-bis(4-amino-1,2,4-triazol-3-yl)ethanes, Eur. J. Med. Chem, vol.35, pp.267-271, 2000. ,
Synthesis and antimicrobial activity of some 1,3,4-oxadiazole derivatives, II Farmaco, vol.57, pp.539-545, 2002. ,
Synthesis of novel 5-aryl-2-thio-1,3,4-oxadiazoles and the study of their structure-anti-mycobacterial activities, Bioorg Med Chem, vol.13, pp.4842-4850, 2005. ,
Synthesis and Anti-Bacterial, Anti-Fungal Activity of Novel 1,2,4-Oxadiazole, Journal of Chemical and Pharmaceutical Research, vol.3, pp.496-505, 2011. ,
Synthesis, fungicidal activity, and 3D-QSAR of pyridazinonesubstituted 1,3,4-oxadiazoles and 1,3,4-thiadiazoles, J Agri. Food Chem, vol.50, pp.3757-3760, 2002. ,
Synthesis and anti-inflammatory activity of derivatives of 5-[(2-disubstitutedamino-6-methyl-pyrimidin-4-yl)-sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thiones, II Farmaco, vol.59, pp.747-767, 2004. ,
Synthesis and anti-inflammatory activity of 1-acylthiosemicarbazides, Farmaco, vol.1, pp.101-107, 2002. ,
Synthesis and anti-inflammatory, analgesic, ulcerogenic and lipid peroxidation activities of some new 2-[(2,6-dichloroanilino) phenyl]acetic acid derivatives, Eur. J. Med. Chem, vol.39, pp.535-545, 2004. ,
Synthesis and anticonvulsant activity of new 2-substituted-5-(2-benzyloxyphenyl)-1,3,4-oxadiazoles, Bioorg. Med. Chem. Lett, vol.15, pp.1863-1865, 2005. ,
Synthesis and anticonvulsant activity of new 2-substituted-5, Bioorg. Med. Chem. Lett, vol.14, pp.6057-6059, 2004. ,
Oxadiazole a nucleus wih versatile biological behavior, Int. J. Pharmaceutical Chemistry, vol.5, pp.11-20, 2015. ,
The first metal complexes of 3,3'-bi-1,2,4-oxadiazole: A curiously ignored ligand, Inorg. Chem. Commun, vol.10, p.884, 2007. ,
Synthesis, spectroscopic and crystal structure investigation of ,
, Cl, vol.2
, -methoxyphenyl)-1,3,4-oxadiazole}: cyclization of N 2 -[bis(benzylsulfanyl)methylene]-2-methoxybenzohydrazide to 2-benzylsulfanyl-5-(2-methoxyphenyl)-1,3,4 -oxadiazole during complexation, Polyhedron, vol.28, issue.2, p.195, 2009.
Synthesis, characterization, cellular uptake and interaction with native DNA of a bis(pyridyl)-1,2,4-oxadiazole copper(II) complex, Dalton Trans, vol.39, pp.9140-9145, 2010. ,
Alzheimer's, prion, and Parkinson's diseases and amyotrophic lateral sclerosis), Copper homeostasis and neurodegenerative disorders, vol.106, 1995. ,
, Metals in Neurobiology Probing Their Chemistry and Biology with Molecular Imaging, vol.108, pp.1517-1549, 2008.
Novel thioether bond revealed by a 1.7 A crystal structure of galactose oxidase, Nature, vol.350, pp.87-90, 1991. ,
Free Radical Catalysis by Galactose Oxidase, Chem. Rev, vol.103, pp.2347-2364, 2003. ,
Syntheses, crystal structures, spectral study and DFT calculation of three new copper(II) complexes derived from pyridoxal hydrochloride, J. Molecular Structure, vol.1088, pp.38-49, 2015. ,
, Acta Crystallographica E66 m410, 2010.
Density-functional exchange-energy approximation with correct asymptoticbehavior, Phys. Rev. A, vol.38, pp.3098-3100, 1988. ,
Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, vol.33, pp.8822-8824, 1986. ,
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theor. Chem. Acc, vol.120, pp.215-256, 2008. ,
Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys, vol.98, pp.5648-5652, 1993. ,
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, vol.37, pp.785-789, 1988. ,
Toward reliable density functional methods without adjustable parameters: The PBE0 model, J. Chem. Phys, vol.110, pp.6158-6169, 1999. ,
A new hybrid exchange-correlation functional using the Coulombattenuating method (CAM-B3LYP), Chem. Phys. Lett, vol.393, pp.51-57, 2004. ,
Systematic optimization of long-range corrected hybrid density functionals, J. Chem. Phys, vol.128, p.84106, 2008. ,
, J. Chem. Phys, vol.86, p.866, 1987.
, Theor. Chim. Acta, vol.77, p.123, 1990.
, , 2013.
, J. Chem. Phys, vol.78, p.4066, 1983.
Density-Functional Theory for Time-Dependent Systems, Phys. Rev. Lett, vol.52, pp.997-1000, 1984. ,
Time-Dependent Density-Functional Response Theory For Molecules, Recent Advances in Density Functional Methods ,
, , 1995.
Key Concepts in Time-Dependent Density-Functional Theory, Int. J. Mod. Phys. B, vol.15, 1969. ,
Valence and Extra-Valence Orbitals in Main Group and Transition Metal Bonding, J. Comput. Chem, vol.28, pp.198-203, 2007. ,
, Bonding Analysis of TM(cAAC) 2 (TM = Cu,Ag, and Au) and the importance of reference State, vol.34, pp.3442-3449, 2015.
, First Principle Investigation into the Metal Catalysed, vol.1
, Carbon Shift Reaction for the Epimerization of Sugars, J. Mol. Catalysis A : Chemical, vol.410, pp.66-73, 2015.
Assessment of the Performance of Long-Range-Corrected Density Functionals for Calculating the Absorption Spectra of Silver Clusters, J. Phys. Chem. A, vol.117, pp.4267-4278, 2013. ,
Single-reference ab initio methods for the calculation of excited states of large molecules, Chem. Rev, vol.105, pp.4009-4037, 2005. ,
, ?(H2C-H) (stretching)
, ?(C=C) (stretching)
, ?(C-CH3) (stretching)
, Cu-N<) (stretching)
,
, Cu-NH) (stretching)
, Angström) and angles (in degrees) of L 2 -M (M = Co, Ni, Zn, Pd, Cd) calculated at B3LYP and CAM-B3LYP levels. B3LYP CAM-B3LYP
, Co1-N2 Co1-N3 N2-Co1-N3 N3-Co1-N4 N2-Co1-N3-N4
, Ni1-N2 Ni1-N3 N2-Ni1-N3 N3-Ni1-N2' N2-Ni1-N3-N2' Zn1-N2 Zn 1-N3 N2-Zn 1-N3 N3-Zn 1-N2' N2-Zn -N3-N2' Pd1-N2 Pd 1-N3 N2-Pd -N3 N3-Pd -N2' N2-Pd 1-N3-N2' Cd1-N2 Cd1-N3 N2-Cd1-N3 N3-Cd1-N4 N2-Cd1-N3-N4
, Table 6. Vertical and adiabatic ionization potentials
, IP v(a) L2-Co L2-Ni L2-Cu L2-Zn L2-Pd L2-Cd