Theoretical and experimental study of new nonlinear optical material nicotinohydrazide

2021 ◽  
pp. 2050007
Author(s):  
C. Deepa ◽  
M. Anbuchezhiyan ◽  
Rajendran Sribalan
Keyword(s):  
Density Functional ◽  
Level Density ◽  
Thermal Studies ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Growth Technique ◽  
Cell Parameters ◽  
B3lyp Method ◽  
Ft Ir ◽  
Uv Visible

Pyridine-3-carbohydrazide (NIH) crystal is grown by slow evaporation solution growth technique and the single crystal X-ray diffraction experiment confirms cell parameters and space group. The FT-IR and FT-Raman studies are used to identify the functional groups in the compound Nicotinohydrazide. The thermal studies are conducted using thermogravimetric analysis and differential thermal analysis, the UV–Visible transmission spectrum of NIH is recorded within the range of 400–800[Formula: see text]nm. Besides, in order to know the optical properties of the material at molecular level, density functional theory (DFT) has been employed using B3LYP method at 6-[Formula: see text] (d,p). The electric dipole moment and first-order hyperpolarizability are calculated and found to be high. The second-order NLO studies for NIH crystal are done and it is compared with KDP.

scholarly journals Structural, Non-Covalent Interaction, and Natural Bond Orbital Studies on Bromido-Tricarbonyl Rhenium(I) Complexes Bearing Alkyl-Substituted 1,4-Diazabutadiene (DAB) Ligands

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 267 ◽  
Author(s):  
Reza Kia ◽  
Azadeh Kalaghchi
Keyword(s):  
Density Functional ◽  
Natural Bond Orbital ◽  
Carbonyl Groups ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Distorted Octahedral ◽  
Elemental Analyses ◽  
Ft Ir ◽  
Solid State Structures

The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)3(1,4-DAB)Br], where 1,4-DAB = N,N-bis(2,4-dimethylbenzene)-1,4-diazabutadiene, 2,4-Me2DAB (1); N,N-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene, 2,4-Me2DABMe (2); N,N-bis(2,4,6-trimethylbenzene)-1,4-diazabutadiene, 2,4,6-Me3DAB (3); and N,N-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene, 2,6-ipr2DAB (4) are reported. The complexes were characterized by different spectroscopic methods such as FT-IR, 1H-NMR, 13C-NMR, and elemental analyses and their solid-state structures were confirmed by X-ray diffraction. In each complex, the Re(I) centre shows a distorted octahedral shape with a facial geometry of carbonyl groups. The gas phase geometry of the complexes was identified by density functional theory. Interesting intermolecular n…π* interactions of complexes 1 and 3 were investigated by non-covalent interaction index (NCI), and natural bond orbital (NBO) analyses. The intramolecular n…σ*, σ…π*, π…σ* interactions were also studied in complexes 3 and 4.

Experimental and DFT computational studies of L-alanine cadmium chloride crystals

2016 ◽  
Vol 05 (01) ◽  
pp. 1630001
Author(s):  
I. Cicili Ignatius ◽  
S. Dheivamalar ◽  
K. Kirubavathi ◽  
K. Selvaraju
Keyword(s):  
Cadmium Chloride ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Functional Theory ◽  
Bond Angles ◽  
Cell Parameters ◽  
B3lyp Calculation

In this work, we report the combined experimental and theoretical study on molecular structure and vibrational spectra of nonlinear optical crystal L-alanine cadmium chloride (LACC). The single X-ray diffraction studies have revealed that the compound crystallizes in monoclinic system C2 space group with cell parameters [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]. FTIR and Raman spectra of the nonlinear optical materials LACC have been recorded and analyzed. The optimized geometric bond length and bond angles are obtained with the help of density functional theory (DFT) (B3LYP) calculation. The optimized geometric bond lengths and bond angles obtained by using DFT show good agreement with the experimental data. Using the natural bond orbital analysis the electronic effect and hydrogen bonding were confirmed. The HOMO–LUMO energy gap and the first order hyperpolarizability were calculated and it supports the nonlinear optical activity of LACC crystal.

Vibrational spectroscopic and conformational studies of 1-(4-pyridyl)piperazine

2010 ◽  
Vol 64 (4) ◽  
Author(s):  
Özgür Alver ◽  
Mustafa Şenyel
Keyword(s):  
Density Functional ◽  
Structural Parameters ◽  
Density Functional Theory Method ◽  
Basis Set ◽  
Stable Form ◽  
Functional Theory ◽  
B3lyp Method ◽  
Ft Ir ◽  
Hybrid Density Functional ◽  
Ir And Raman

AbstractPossible stable conformers of the 1-(4-pyridyl)piperazine (1-4pypp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy. FT-IR and Raman spectra were recorded in the region of 4000–200 cm−1. Optimized geometric structures related to the minimum on the potential energy surface were investigated by the B3LYP hybrid density functional theory method using the 6-31G(d) basis set. Comparison of the experimental and theoretical results indicates that the density functional B3LYP method provides satisfactory results for the prediction of vibrational wavenumbers and structural parameters and equatorial-equatorial (e-e) isomer is supposed to be the most stable form of the 1–4pypp molecule.

scholarly journals Synthesis, Spectral and Thermal Studies, and Crystal Structure of cis-Bis(4-methylimidazole)bis(picolinato)copper(II) [Cu(pic)2(4-MeIm)2]

2006 ◽  
Vol 61 (10) ◽  
pp. 1217-1221 ◽  
Author(s):  
Zerrin Heren ◽  
Cem Keser ◽  
C. Cüneyt Ersanli ◽  
O. Zafer Yeşilel ◽  
Nazan Ocak
Keyword(s):  
Thermal Studies ◽  
X Ray Diffraction ◽  
Complex Molecules ◽  
Triclinic Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Distorted Octahedral ◽  
Ft Ir ◽  
In Cis ◽  
Hydrogen Bondings

The mixed-ligand picolinato (pic) complex of Cu(II) with 4-methylimidazole (4-MeIm), [Cu(pic)2(4-MeIm)2], was synthesized and characterized by elemental analysis, magnetic susceptibility, spectroscopic methods (UV/vis and FT-IR) and X-ray diffraction. In the slightly distorted octahedral cis-bis(4-methylimidazole)bis(picolinato)copper(II) complex, the pic ligands are coordinated to the Cu(II) ion as bidentate N,O-donors forming chelate rings. The 4-MeIm ligands are N-coordinated in cis positions. The complex crystallizes in the triclinic space group p̅1 with unit cell parameters a = 9.204(5), b = 9.498(5), c = 13.095(5) Å , α = 90.395(5), β = 101.687(5), γ = 112.291(5)° and Z = 2. Hydrogen bondings and C-H ··· π interactions occur between picolinato and methylimidazole ligands of neighboring complex molecules. The thermal decomposition of the complex is described.

scholarly journals Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases

2018 ◽  
Vol 9 (2) ◽  
pp. 74-78 ◽  
Author(s):  
Bushra Kamil Al-Salami
Keyword(s):  
1H Nmr ◽  
Density Functional ◽  
Atomic Orbital ◽  
Calculated Data ◽  
Density Functional Theory Method ◽  
13C Nmr Spectroscopy ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Ft Ir

We have synthesized and characterized a series of carbothioamide derivatived molecules, obtained by reaction of aromatic aldehyde (Anisaldehyde, 9-anthraldehyde, cinnamaldehyde, indole-3-carboxaldehyde, 1-naphthaldehyde and o-vanillin) with an equimolar amount of 4-phenylthiosemicarbazide with microwave irradiation. The synthesized compounds have been characterized by FT-IR, 1H NMR and 13C NMR spectroscopy. Quantum calculations of the physical properties, based on density functional theory method at B3LYP/6-31+G(d,p) level of theory, were performed, by means of the Gaussian 09W set of programs. The theoretical 1H NMR chemical shift results of the studied compounds have been calculated at B3LYP method and standard 6-31+G(d,p) basis set using the standard Gauge-Independent Atomic Orbital approach. The calculated values are also compared with the experimental data available for these molecules. A good linear relationship between the experimental and calculated data has been obtained.

scholarly journals A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

2020 ◽  
Vol 75 (3) ◽  
pp. 287-293
Author(s):  
Samireh Hosseini ◽  
Zahra Mardani ◽  
Keyvan Moeini ◽  
Cameron Carpenter-Warren ◽  
Alexandra M.Z. Slawin ◽  
...  
Keyword(s):  
Density Functional ◽  
Natural Bond Orbital ◽  
Distribution Patterns ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
H Nmr ◽  
Crystal Network ◽  
Ft Ir ◽  
Orbital Analysis

AbstractIn this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2, 1, were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN4Br2 environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as ${\rm{R}}_{\rm{2}}^{\rm{2}}(12,{\rm{ }}14),{\rm{ R}}_{\rm{6}}^{\rm{6}}(24,{\rm{ }}26,{\rm{ }} \ldots ,{\rm{ }}46).$ The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.

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.

Growth, Spectral, Optical and Thermal Studies of Sodium Chloride Admixtured L-Alanine (SCLA) Single Crystals

2012 ◽  
Vol 584 ◽  
pp. 92-96 ◽  
Author(s):  
A.S.J. Lucia Rose ◽  
P. Selvarajan ◽  
S. Perumal
Keyword(s):  
Sodium Chloride ◽  
Single Crystals ◽  
Thermal Studies ◽  
X Ray Diffraction ◽  
Cell Parameters ◽  
Visible Transmittance ◽  
Ftir Spectral Analysis ◽  
Evaporation Technique ◽  
Uv Visible ◽  
Thermal Stability Of

Sodium chloride admixtured L-alanine single crystals of appreciable size were grown by slow evaporation technique at room temperature. The grown crystals were colourless and transparent. The cell parameters of the crystals were estimated by X-ray diffraction studies. The functional groups have been identified by FTIR spectral analysis. UV-Visible transmittance studies were carried out for the grown samples. Powder SHG measurements have been done using Kurtz – Perry powder technique. Thermal studies were carried out to check the thermal stability of the crystals.

scholarly journals Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

2016 ◽  
Vol 35 (2) ◽  
pp. 169
Author(s):  
Ufuk Çoruh ◽  
Reşat Ustabaş ◽  
Hakkı Türker Akçay ◽  
Emra Menteşe ◽  
Ezequiel M. Vazquez Lopez
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Basis Set ◽  
Geometrical Parameters ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Ft Ir ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

In this study, 4-[(4-methyl-5-phenyl-4<em>H</em>-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO–LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.

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