Theoretical investigation on vibrational spectroscopic and nonlinear optical activity of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one

2017 ◽  
Vol 95 (4) ◽  
pp. 353-360
Author(s):  
Xiao-Hong Li ◽  
Hong-Ling Cui ◽  
Rui-Zhou Zhang
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
Density Functional Theory Method ◽  
Nbo Analysis ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Electron Donation ◽  
Homo Lumo

The density functional theory method was used to calculate the vibrational spectrum, geometrical structure of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one in the ground state. The analysis of natural bond orbital (NBO) was also performed. The infrared spectrum was obtained and interpreted by means of potential energies distributions. NBO analysis shows that electron donation from LP(1)N atom to the anti-bonding acceptor σ*(C6–C12) of the phenyl ring results in the stabilization of 43.9 kJ/mol. The predicted NLO properties show that the βtot of the title compound is larger than that of urea and is a good candidate as a nonlinear optical material. In addition, the frontier molecular orbital is also investigated. The high βtot value and the low HOMO–LUMO energy gap assert the suitability of the grown crystal for NLO applications.

scholarly journals Spectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations

2020 ◽  
Vol 33 (1) ◽  
pp. 83-88
Author(s):  
S. Jeyavijayan ◽  
Palani Murugan
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Dft Method ◽  
Nbo Analysis ◽  
Spectroscopic Techniques ◽  
Functional Theory ◽  
Raman Spectroscopic ◽  
Homo Lumo ◽  
Total Energy Distribution ◽  
Ft Raman

Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Raman spectroscopic techniques and density functional theory (DFT) method. The contributions of the different modes to each wavenumber were confirmed using total energy distribution (TED). The optimized parameters and thermodynamic properties of 4-nitroimidazole have been computed. The charge transfer interactions of the molecule were explained from the small value of HOMO-LUMO energy gap. The NBO analysis, Mulliken’s plot and MEP studies of the molecule have also been reported.

scholarly journals Theoretically studying the optoelectronic properties of oligomers based on 2.7-divinyl-cabazole

2022 ◽  
Vol 47 (1) ◽  
pp. 40-54
Author(s):  
Mohamed Jabha ◽  
Abdellah El Alaoui ◽  
Abdellah Jarid ◽  
El Houssine Mabrouk
Keyword(s):  
Density Functional ◽  
Energy Surface ◽  
Energy Gap ◽  
Dft Method ◽  
Photovoltaic Cell ◽  
Organic Photovoltaic ◽  
Functional Theory ◽  
Total Potential ◽  
The Density Functional Theory ◽  
Homo Lumo

This work consists of theoretically studying the electronic and optical properties of 9-(4-octyloxyphenyl)-2.7-divinyl-carbazole (PCrV) oligomers. This study has been undertaken using the density functional theory (DFT) method at the B3LYP/6-31G (d,p) level and BP86/6-31G (d,p) level of theory. To evaluate the PCrV-basis systems properties, the structural optimization without geometrical restrictions was performed on the total potential energy surface (TPES). In order to ensure good absorption of radiation, the interest was in increasing the efficiency of the organic photovoltaic cell. For this effect, the (HOMO-LUMO) gap energy of such compounds was reduced in terms of geometric and electronic structure. The BP86 functional gives good results at the energy gap level, while other parameters using the B3LYP functional give the best results.

scholarly journals Spectroscopic Examination using Density Functional Theory Calculations on 3-chloro-5-methoxyphenol

2020 ◽  
Vol 8 (4S4) ◽  
pp. 113-118
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Density Functional Theory Calculations ◽  
Nbo Analysis ◽  
Computational Method ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Charge Delocalization ◽  
Raman Spectral Data

The complete vibrational assignment of 3-chloro-5-methoxyphenol (CMOP) has been identified by the observed IR and Raman spectral data and vibrational frequencies were calculated by density functional theory method. The ability of the computational method for describing the vibrational modes can be understood by comparing experimental and theoretical spectra. Besides, frontier molecular orbital, Mulliken’s charge analyses and molecular electrostatic potential (MEP) surfaces have been computed. The natural bond orbital (NBO) analysis has been studied to analyze the charge delocalization and molecular hyperconjugative interactions

scholarly journals Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methylphenyl)imino]methyl}phenol

2020 ◽  
Vol 76 (7) ◽  
pp. 1075-1079
Author(s):  
Nermin Kahveci Yagci ◽  
Md. Serajul Haque Faizi ◽  
Alev Sema Aydin ◽  
Necmi Dege ◽  
Onur Erman Dogan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Functional Theory ◽  
Compound C ◽  
The Density Functional Theory ◽  
Homo Lumo

In the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intramolecular O—H...N hydrogen bond is observed, forming an intramolecular S(6) ring motif. The phenol ring is inclined by 45.73 (2)° from the plane of the aniline ring. In the crystal, molecules are linked along the b axis by O—H...N and C—H...O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H...H (56.9%) and H...C/C...H (31.2%) interactions. The density functional theory (DFT) optimized structure at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined molecular structure, and the HOMO–LUMO energy gap is provided. The crystal studied was refined as an inversion twin.

Synthesis, Crystal Structure and Optical Properties of Silver Complex with 2-Amino-4-Methylthiazole

2015 ◽  
Vol 1096 ◽  
pp. 143-146
Author(s):  
Rui Ting Xue ◽  
Wei Song Sun ◽  
Si Rong Yu
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Density Functional Theory Method ◽  
Nonlinear Optical Properties ◽  
Diffusion Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Ft Ir

The complex of 2-amino-4-methylthiazole with silver [Ag (C4H6N2S)2.(CH3)2CO] had been synthesized and characterized by elemental analysis, FT-IR and UV-vis spectra. Crystals of the complex were obtained through solvent diffusion method and the structure had been determined by single crystal X-ray diffraction. The nonlinear optical properties were investigated with the density functional theory method. The calculated results show that the complex has high hyperpolarizability of 316.8×10-30esu and the metal irons play an important role for the nonlinear optical properties.

scholarly journals Adsorption Properties of O2onCr5Nanostructures: A DFT Study

2011 ◽  
Vol 8 (3) ◽  
pp. 982-991
Author(s):  
Mohammad T. Baei ◽  
Ali Kazemi Babaheydari ◽  
Parviz Torabi
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Stable State ◽  
Oxygen Molecule ◽  
Adsorption Properties ◽  
Basis Sets ◽  
Bridge Site ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Homo Lumo

Based on the density functional theory (DFT) adsorption properties of oxygen molecule on Cr5nanostructures at various positions (top, bridge and central sites) were investigated. Geometry optimizations and vibrational frequencies of them were carried out at B3LYP level of theory with LANL2DZ and 6-31G*basis sets using Gaussian 98 suites of program. Their thermodynamic properties were estimated. We have also investigated the total electronic properties, HOMO, LUMO and energy gap for Cr5nanostructures with O2. The result showed that the adsorption of O2on Cr5nanocluster in horizontal bridge site is the most stable state of adsorption and its binding energy is strong, -145.88 kcal/mol.

scholarly journals Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol

2020 ◽  
Vol 76 (8) ◽  
pp. 1325-1330
Author(s):  
Md. Serajul Haque Faizi ◽  
Emine Berrin Cinar ◽  
Onur Erman Dogan ◽  
Alev Sema Aydin ◽  
Erbil Agar ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Functional Theory ◽  
Compound C ◽  
The Density Functional Theory ◽  
Homo Lumo

The title compound, C15H12F3NO, crystallizes with one molecule in the asymmetric unit. The configuration of the C=N bond is E and there is an intramolecular O—H...N hydrogen bond present, forming an S(6) ring motif. The dihedral angle between the mean planes of the phenol and the 4-trifluoromethylphenyl rings is 44.77 (3)°. In the crystal, molecules are linked by C—H...O interactions, forming polymeric chains extending along the a-axis direction. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C...H/H...C (29.2%), H...H (28.6%), F...H/H...F (25.6%), O...H/H...O (5.7%) and F...F (4.6%) interactions. The density functional theory (DFT) optimized structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. The crystal studied was refined as an inversion twin.

Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies

2019 ◽  
Vol 19 (6) ◽  
pp. 419-433 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Liudmila Filippovich ◽  
Evgenij Dikusar ◽  
Anhelina Pazniak ◽  
...  
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Experimental Studies ◽  
Antioxidant Property ◽  
Nbo Analysis ◽  
Antioxidant Potential ◽  
Functional Theory ◽  
Homo And Lumo ◽  
Intramolecular Hydrogen ◽  
Activity Mechanism

: In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. Methods and Results: Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. Conclusion: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.

STRUCTURES, ABSORPTION SPECTRA, AND ELECTRONIC PROPERTIES OF POLYFLUORENE AND ITS DERIVATIVES: A THEORETICAL STUDY

2006 ◽  
Vol 05 (03) ◽  
pp. 595-608 ◽  
Author(s):  
KRIENGSAK SRIWICHITKAMOL ◽  
SONGWUT SURAMITR ◽  
POTJAMAN POOLMEE ◽  
SUPA HANNONGBUA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Level Energy ◽  
Excitation Energies ◽  
Lumo Energy ◽  
Functional Theory ◽  
Local Energy Minimum ◽  
Pi Systems ◽  
Homo Lumo

The structural and energetic properties of polyfluorene and its derivatives were investigated, using quantum chemical calculations. Conformational analysis of bifluorene was performed by using ab initio (HF/6-31G* and MP2/6-31G*) and density functional theory (B3LYP/6-31G*) calculations. The results showed that the local energy minimum of bifluorene lies between the coplanar and perpendicular conformation, and the B3LYP/6-31G* calculations led to the overestimation of the stability of the planar pi systems. The HOMO-LUMO energy differences of fluorene oligomers and its derivatives — 9,9-dihexylfluorene (DHPF), 9,9-dioctylfluorene (PFO), and bis(2-ethylhexyl)fluorene (BEHPF) — were calculated at the B3LYP/6-31G* level. Energy gaps and effective conjugation lengths of the corresponding polymers were obtained by extrapolating HOMO-LUMO energy differences and the lowest excitation energies to infinite chain length. The lowest excitation energies and the maximum absorption wavelength of polyfluorene were also performed, employing the time-dependent density functional theory (TDDFT) and ZINDO methods. The extrapolations, based on TDDFT and ZINDO calculations, agree well with experimental results. These theoretical methods can be useful for the design of new polymeric structures with a reducing energy gap.

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

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