Novel bright-blue luminescent complex of Zn(II) with 7-amino-methylchromen-4-one: Synthesis, photophysical properties and DFT calculations
TL;DR: In this article, a new Zn(II) complex with 7-amino-2-methylchromen-4-one as monodentate ligand has been synthesized and characterized by elemental analysis, MS-FAB, 1HNMR and FT-IR spectroscopy.
About: This article is published in Polyhedron.The article was published on 2013-05-17. It has received 13 citations till now. The article focuses on the topics: Fluorescence spectroscopy & Denticity.
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TL;DR: In this paper, a novel chemosensor L1 for the detection of Zn2+ based on an imidazo[1,2-a]pyridine in C2H5OH-H2O (9 : 1, v/v) buffer solution was designed and synthesized.
Abstract: A novel chemosensor L1 for the detection of Zn2+ based on an imidazo[1,2-a]pyridine in C2H5OH–H2O (9 : 1, v/v) buffer solution was designed and synthesized. L1 showed a significant fluorescence enhancement in the presence of Zn2+ over other competitive metal ions with a limit of detection of 6.8 × 10−8 M. Upon the addition of Zn2+, the resulting complex L1-Zn2+ could induce bathochromic shifts both in absorption and emission bands due to the intramolecular charge transfer process (ICT). The reason for fluorescence enhancement and color changes of L1 towards Zn2+ was demonstrated by density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations with 6-31G(d) basis sets using a suite of Gaussian 03 programs.
33 citations
TL;DR: In this paper, the spectral dependence of refractive index was explained based on single oscillator model and the main important parameters were extracted using the formula of Wemple and DiDomenico and found to be 2.91, 4.97, 0.34 and 0.21 for the oscillator energy, E0, dispersion energy, Ed, and the rth moments, M-1 and M-3, respectively.
29 citations
TL;DR: A series of novel half-sandwich organoruthenium(II) complexes with the general formula [(η6-arene)Ru(L)Cl2] (where L = ǫ-flavone, chromone or benzofuranone derivatives) have been synthesized as mentioned in this paper.
22 citations
TL;DR: In this article, a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule.
22 citations
TL;DR: The [ZnLCl2] (1) and Cd2L2Cl4 (2) complexes, where L is ethyl 2-methyl-5-(prop-1-en-2-yl)pyrido[2,3-a]phenazine-3-carboxylate, were synthesized as discussed by the authors.
15 citations
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TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Abstract: Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. [S0031-9007(96)01479-2] PACS numbers: 71.15.Mb, 71.45.Gm Kohn-Sham density functional theory [1,2] is widely used for self-consistent-field electronic structure calculations of the ground-state properties of atoms, molecules, and solids. In this theory, only the exchange-correlation energy EXC › EX 1 EC as a functional of the electron spin densities n"srd and n#srd must be approximated. The most popular functionals have a form appropriate for slowly varying densities: the local spin density (LSD) approximation Z d 3 rn e unif
146,533 citations
TL;DR: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones.
Abstract: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. Cryst. (1985). 18, 189± 190] and on the World Wide Web at http://www.iucr. org/journals/jac/software/. Lists of software presented and/or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
18,151 citations
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
Abstract: Polarization functions are added in two steps to a split-valence extended gaussian basis set: d-type gaussians on the first row atoms C. N, O and F and p-type gaussians on hydrogen. The same d-exponent of 0.8 is found to be satisfactory for these four atoms and the hydrogen p-exponent of 1.1 is adequate in their hydrides. The energy lowering due to d functions is found to depend on the local symmetry around the heavy atom. For the particular basis used, the energy lowerings due to d functions for various environments around the heavy atom are tabulated. These bases are then applied to a set of molecules containing up to two heavy atoms to obtain their LCAO-MO-SCF energies. The mean absolute deviation between theory and experiment (where available) for heats of hydrogenation of closed shell species with two non-hydrogen atoms is 4 kcal/mole for the basis set with full polarization. Estimates of hydrogenation energy errors at the Hartree-Fock limit, based on available calculations, are given.
12,669 citations
TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.
10,882 citations
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Abstract: An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first‐row atoms carbon to fluorine. In this set, described as 4–31 G, each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively. The expansion coefficients and Gaussian exponents are determined by minimizing the total calculated energy of the atomic ground state. This basis set is then used in single‐determinant molecular‐orbital studies of a group of small polyatomic molecules. Optimization of valence‐shell scaling factors shows that considerable rescaling of atomic functions occurs in molecules, the largest effects being observed for hydrogen and carbon. However, the range of optimum scale factors for each atom is small enough to allow the selection of a standard molecular set. The use of this standard basis gives theoretical equilibrium geometries in reasonable agreement with experiment.
8,551 citations