Spectroscopic characteristic (FT-IR, 1 H, 13 C NMR and UV–Vis) and theoretical calculations (MEP, DOS, HOMO-LUMO, PES, NBO analysis and keto–enol tautomerism) of new tetradentate N,N′-bis(4-hydroxysalicylidene)-1,4-phenylenediamine ligand as chelating agent for the synthesis of dinuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes

2018 ◽  
Vol 1163 ◽  
pp. 236-251 ◽  
Author(s):  
Iman Rajaei ◽  
Seyed Nezamoddin Mirsattari
Keyword(s):  
Theoretical Calculations ◽  
Chelating Agent ◽  
Nbo Analysis ◽  
Spectroscopic Characteristic ◽  
Ft Ir ◽  
Homo Lumo ◽  
C Nmr

scholarly journals Synthesis, Spectral and Computational Studies of some 2-(2-(3-Methyl-2,4-Diphenyl-3-Azabicyclo[3.3.1]Nonan-9-Ylidene)Hydrazinyl)Benzo[d]Thiazole Derivatives

2015 ◽  
Vol 61 ◽  
pp. 28-37
Author(s):  
G. Sundararajan ◽  
D. Rajaraman ◽  
S. Bharanidharan ◽  
K. Krishnasamy
Keyword(s):  
Acetic Acid ◽  
Molecular Electrostatic Potential ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Atomic Charges ◽  
Computational Studies ◽  
Thiazole Derivatives ◽  
Ft Ir ◽  
Homo Lumo ◽  
C Nmr

A series of some 2-(2-(3-methyl-2,4-diphenyl-3-azabicyclo [3.3.1] nonan-9-ylidene) hydrazinyl) benzo [d] thiazole derivatives 11-14 have been synthesized using acetic acid as the catalyst. All the synthesized compounds were characterized by FT-IR, 1H 13C NMR and HSQC spectral analysis. The molecular modelling was carried out for compound 11 by Gaussian 03W package and its HOMO–LUMO, Mulliken atomic charges, Molecular electrostatic potential (MEP), Hyperpolarizability, Thermodynamic propeties and Natural bond orbital (NBO) analysis were discussed

Density functional theory, Comparative vibrational spectroscopic studies, HOMO-LUMO, and NBO analysis of Trichloro isocyanuric acid and Trithio cyanuric acid

2015 ◽  
Vol 8 (3) ◽  
pp. 2197-2221
Author(s):  
Theraviyum Chithambarathanu ◽  
M. Darathi ◽  
J. DaisyMagdaline ◽  
S. Gunasekaran
Keyword(s):  
Density Functional ◽  
Cyanuric Acid ◽  
Nbo Analysis ◽  
Basis Set ◽  
Potential Energy Distribution ◽  
Point Energy ◽  
Isocyanuric Acid ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

The molecular vibrations of Trichloro isocyanuric acid (C3Cl3N3O3) and Trithio cyanuric acid (C3H3N3S3) have been investigated in polycrystalline sample at room temperature by Fourier Transform Infrared (FT-IR) and FT-Raman spectroscopies in the region 4000-450 cm-1 and 4000-50 cm-1 respectively, which provide a wealth of structural information about the molecules. The spectra are interpreted with the aid of normal co-ordinate analysis following full structure optimization and force field calculations based on density functional theory   (DFT) using standard B3LYP / 6-311++ G (d, p) basis set for investigating the structural and spectroscopic properties. The vibrational frequencies are calculated and the scaled values are compared with experimental FT-IR and FT-Raman spectra. The scaled theoretical wave numbers shows very good agreement with experimental ones. The complete vibrational assignments are performed on the basis of potential energy distribution (PED) of vibrational modes, calculated with scaled quantum (SQM) method. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that change in electron density (ED) in σ* and π* anti-bonding orbitals and second order delocalization   energy (E2) confirm the occurrence of Intra molecular Charge Transfer (ICT) within the molecule. The thermodynamic properties like heat capacity, entropy, enthalpy and zero point energy have been calculated for the molecule. The frontier molecular orbitals have been visualized and the HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.

Novel mono- and heterobimetallic chromium−nickel s-indacene complexes: synthesis, characterization, and DFT studies

2014 ◽  
Vol 92 (7) ◽  
pp. 677-683 ◽  
Author(s):  
Cesar Morales-Verdejo ◽  
Eduardo Schott ◽  
Ximena Zarate ◽  
Juan Manuel Manriquez
Keyword(s):  
Cyclic Voltammetry ◽  
Elemental Analysis ◽  
Molecular System ◽  
Theoretical Calculations ◽  
Dft Studies ◽  
Nickel Compound ◽  
H Nmr ◽  
Bridging Ligand ◽  
Ft Ir ◽  
C Nmr

The preparation of a novel heterobimetallic chromium−nickel compound (3), including 2,6-diethyl-4,8-dimethyl-5-hydroindacenide (IcH′) as bridging ligand was successfully achieved and it was characterized by means of 1H NMR, 13C NMR, and FT-IR spectroscopies and elemental analysis. Cyclic voltammetry studies were performed for complex 3 as well as for its respective mononuclear species. Theoretical calculations of this compound were carried out to gain further understanding of this novel molecular system.

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