Synthesis, growth, structural, Spectroscopic, optical, Thermal, DFT, HOMO–LUMO, MEP, NBO analysis, and Thermodynamic properties of vanillin isonicotinic hydrazide single crystal

2021 ◽  
pp. 130856
Author(s):  
M. Bhuvaneswari ◽  
R. Santhakumari ◽  
C. Usha ◽  
R. Jayasree ◽  
Suresh Sagadevan
Keyword(s):  
Thermodynamic Properties ◽  
Single Crystal ◽  
Nbo Analysis ◽  
Homo Lumo ◽  
Isonicotinic Hydrazide

HUMO-LUMO Studies on Methyl Orange Doped ZTS Crystals for Laser Applications

2018 ◽  
Vol 6 (6) ◽  
pp. 362
Author(s):  
G. Suresh ◽  
K. Sambath Kumar ◽  
P. Ambalavanan ◽  
P. Kumaresan
Keyword(s):  
Molecular Electrostatic Potential ◽  
Nbo Analysis ◽  
Inorganic Materials ◽  
Thermo Gravimetric ◽  
Laser Applications ◽  
Charge Delocalization ◽  
Device Applications ◽  
Warming Rate ◽  
The Stability ◽  
Homo Lumo

Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates the upsides of both natural and inorganic materials when contrasted and other customary non-linear optical materials and in this way can be utilized as a part of a more extensive scope of uses. Late endeavors at delivering new recurrence transformation materials have concentrated essentially on expanding the extent of the NLO properties that can recurrence twofold low pinnacle control sources, for example, diode lasers.  The thermo gravimetric examination (TGA) and differential warm investigation (DTA) were completed utilizing Seiko warm analyzer at warming rate 20°C/min in air to decide the warm dependability of the compound. ZTS crystals were developed by moderate cooling procedure. This empowers the development of mass gems along all the three bearings at an ideal pH. FTIR examines demonstrate that in the spectra of ZTS there is a move in the recurrence band in the low-recurrence district which uncovers that thiourea shapes sulfur-to-zinc securities in the ZTS crystals. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed.  The developments try in extensive scale with this enhanced pH qualities is required to yield mass crystal appropriate for laser combination tests and SHG device applications.

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.

Single-crystal elastic and thermodynamic properties of γ-LiAlO2

2021 ◽  
Vol 129 (14) ◽  
pp. 145108
Author(s):  
Eiken Haussühl ◽  
Lkhamsuren Bayarjargal ◽  
Javier Ruiz-Fuertes
Keyword(s):  
Thermodynamic Properties ◽  
Single Crystal

Tuning the Photophysical Properties of Cyclometalated Ir(III) Complexes by a Trifluoroacetyl Group

2012 ◽  
Vol 67 (3) ◽  
pp. 213-218 ◽  
Author(s):  
Bihai Tong ◽  
Jiayan Qiang ◽  
Qunbo Mei ◽  
Hengshan Wang ◽  
Qianfeng Zhang ◽  
...  
Keyword(s):  
Single Crystal ◽  
Electron Acceptor ◽  
Photophysical Properties ◽  
Red Shift ◽  
Luminescence Spectra ◽  
X Ray Diffraction ◽  
X Ray ◽  
Absorption And Luminescence Spectra ◽  
Homo Lumo

Four cationic Ir(III) complexes, [Ir(dpq)2(bpy)]PF6 (1), [Ir(dpq)2(phen)]PF6 (2), [Ir(tfapq)2- (bpy)]PF6 (3), and [Ir(tfapq)2(phen)]PF6 (4) (dpqH = 2,4-diphenylquinoline, tfapqH = 2-(4ʹ-trifluoroacetylphenyl)- 4-phenylquinoline, bpy = 2,2ʹ-bipyridine, phen = 1,10-phenanthroline) have been synthesized and fully characterized. The structure of 4 was also confirmed by single-crystal X-ray diffraction. The electron-acceptor character of the trifluoroacetyl unit leads to a reduced HOMO-LUMO gap and consequently a red-shift of the UV/Vis absorption and luminescence spectra. The solvophobic character of the trifluoroacetyl unit gives rise to a molecule assembly in solution.

scholarly journals Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method

2018 ◽  
Vol 6 (1) ◽  
pp. 114
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Total Charge ◽  
Linear Optics ◽  
Functional Theory ◽  
Non Linear Optics ◽  
Homo And Lumo ◽  
Homo Lumo

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. 

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