FTIR, FTR Spectral Analysis and DFT Calculations of 1, 8-Dimethyl Naphthalene

ABSTRACT. Solid phase FTIR and FT-Raman spectra of 1, 8-dimethylnaphthalene have been recorded in the region 3700-50 cm-1. The spectra were interpreted with aid of normal coordinate analysis based on DFT using standard B3LYP/6-31G basis sets. After scaling there is good agreement between observed and calculated frequencies. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.

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FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.02.016 ◽

2008 ◽

Vol 71 (3) ◽

pp. 898-906 ◽

Cited By ~ 114

Author(s):

N. Sundaraganesan ◽

S. Kalaichelvan ◽

C. Meganathan ◽

B. Dominic Joshua ◽

J. Cornard

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

Ft Raman

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Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.126964 ◽

2020 ◽

Vol 1199 ◽

pp. 126964 ◽

Cited By ~ 8

Author(s):

Maximiliano A. Iramain ◽

María V. Castillo ◽

Lilian Davies ◽

María E. Manzur ◽

Silvia Antonia Brandán

Keyword(s):

Dft Calculations ◽

Raman Spectra ◽

Ft Ir ◽

Ft Raman

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Temperature-Dependent Raman Spectroscopic Study of the Double Molybdate KBi(MoO4)2

Materials ◽

10.3390/ma13235453 ◽

2020 ◽

Vol 13 (23) ◽

pp. 5453

Author(s):

Min Wang ◽

Changhao Wang ◽

Jian Wang ◽

Liming Lu ◽

Xiaoye Gong ◽

...

Keyword(s):

High Temperature ◽

Raman Spectra ◽

Monoclinic Phase ◽

Raman Band ◽

Vibrational Modes ◽

Temperature Dependent ◽

Raman Spectroscopic ◽

Thermal Stability Of ◽

Good Agreement

In situ high-temperature Raman spectra of polycrystalline KBi(MoO4)2 were recorded from room temperature to 1073 K. Thermal stability of the monoclinic KBi(MoO4)2 was examined by temperature-dependent XRD. The monoclinic phase transformed into the scheelite tetragonal structure at 833 K, and then to the monoclinic phase at 773 K. Quantum chemistry ab initio calculation was performed to simulate the Raman spectra of the structure of KBi(MoO4)2 high-temperature melt. The experimental Raman band at 1023 K was deconvoluted into seven Gaussian peaks, and the calculated results were in good agreement with the experimental data. Therefore, the vibrational modes of Raman peaks of molten KBi(MoO4)2 were assigned. It was confirmed that the isolated structure of [Bi(MoO4)2]− monomer, consisting of Mo6+ centers and Bi3+ sub-centers connected by edge-sharing, mainly exists in the melt of KBi(MoO4)2.

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Molecular, vibrational (FT-IR and FT-Raman), NMR and UV spectral analysis of imidazo[1,2-b]pyridazine using experimental and DFT calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136943 ◽

2020 ◽

Vol 739 ◽

pp. 136943 ◽

Cited By ~ 2

Author(s):

S. Sharmila Tagore ◽

J. Swaminathan ◽

D. Manikandan ◽

S. Gomathi ◽

S. Nirmal Ram ◽

...

Keyword(s):

Spectral Analysis ◽

Dft Calculations ◽

Ft Ir ◽

Ft Raman

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FTIR and FT Raman spectra, vibrational assignments, ab initio, DFT and normal coordinate analysis of α,α dichlorotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.02.044 ◽

2009 ◽

Vol 73 (2) ◽

pp. 277-280 ◽

Cited By ~ 46

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy ◽

S. Mohan ◽

M. Govindarajan

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Vibrational Assignments ◽

Ft Raman ◽

Ab Initio Dft

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Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Ethyl benzoate by Density Functional Theory

SAMRIDDHI A Journal of Physical Sciences Engineering and Technology ◽

10.18090/samriddhi.v5i1.1513 ◽

2015 ◽

Vol 5 (1) ◽

Author(s):

Tanveer Hasan ◽

P. K. Singh

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Ethyl Benzoate ◽

Computational Method ◽

Basis Set ◽

Vibrational Modes ◽

Normal Coordinate ◽

Functional Theory ◽

Vibrational Bands

This work deals with the vibrational spectroscopy of Ethyl benzoate (C9H10O2). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) using standard HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.

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Analysis of vibratinal spectra of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives based on density functional theory calculations

Open Chemistry ◽

10.2478/s11532-006-0061-x ◽

2007 ◽

Vol 5 (1) ◽

pp. 201-220 ◽

Cited By ~ 12

Author(s):

Khaled Bahgat ◽

Abdel Ragheb

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Basis Set ◽

Normal Coordinate ◽

Functional Theory ◽

The Density Functional Theory ◽

Vibrational Bands ◽

Good Agreement

AbstractThe geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Parr (B3LYP) functional and 6-31G* basis set. The effects of chloride, bromide, iodide and nitro substituent on the vibrational frequencies of 8-hydroxyquinoline have been investigated. The assignments have been proposed with aid of the results of normal coordinate analysis. The observed and calculated spectra are found to be in good agreement.

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Darstellung und Schwingungsspektren von cis- und trans-[OsXY(acac)2], X ≠ Y = Cl, Br, I sowie Normalkoordinatenanalyse von trans-[OsClBr(acac)2]/Synthesis and Vibrational Spectra of cis- and trans-[OsXY(acac)2], X ≠ Y = Cl, Br, I, and Normal Coordinate Analysis of trans-[OsClBr(acac)2]

Zeitschrift für Naturforschung B ◽

10.1515/znb-1998-0215 ◽

1998 ◽

Vol 53 (2) ◽

pp. 227-231

Author(s):

K. Dallmann ◽

W. Preetz

Keyword(s):

Normal Coordinate Analysis ◽

Force Constants ◽

Vibrational Modes ◽

Normal Coordinate ◽

Valence Force ◽

Valence Force Field ◽

Stretching Vibrations ◽

Cis And Trans ◽

Ir And Raman ◽

Good Agreement

Abstract In the reaction of K2[OsX3 Y3] with boiling water/acetylacetone (1:1) the six mixed complexes cis-and trans-[OsX2 (acac)2] (X ≠ Y = Cl, Br, I) are formed, which have been purified by column chromatography with toluene on silica gel. The IR and Raman spectra (10K) show the intraligand vibrations of the acac groups with nearly constant frequencies and the stretching vibrations of OsO in the range 460-696, of OsCl at 315-345, of OsBr at 210-225, and of Osl at 160-175 cm-1 . A normal coordinate analysis based on a modified valence force field was performed for trans-[OsClBr(acac)2] and the vibrational modes have been assigned. With a set of 32 force constants, taking into account the intraligand vibrations, a good agreement between observed and calculated frequencies has been achieved. The valence force constants are fd (OsCl•) = 1.75, fd(OsBr′) = 1.63 and fd (OsO) = 3.27 mdyn/Å.

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Darstellung und Charakterisierung von Dekachlorodiiridat(IV), [Ir2Cl10]2-, und Normalkoordinatenanalyse an Dioktaederkomplexen des Typs [M2X10]2-, M = Re, Os, Ir, Pt; X = Cl, Br / Preparation and Characterization of Decachlorodiiridate(IV), [Ir2Cl10]2-, and Normal Coordinate Analysis of Bioctahedral Complexes [M2X10]2-, M = Re, Os, Ir, Pt; X = Cl, Br

Zeitschrift für Naturforschung B ◽

10.1515/znb-1992-0810 ◽

1992 ◽

Vol 47 (8) ◽

pp. 1115-1118 ◽

Cited By ~ 5

Author(s):

P. Hollmann ◽

W. Preetz

Keyword(s):

Raman Spectra ◽

Point Group ◽

Ir And Raman Spectra ◽

Normal Coordinate ◽

Bridging Ligands ◽

Valence Force ◽

Group D ◽

Ir And Raman ◽

Good Agreement

On heating the tetraethylammonium salt of [IrCl6]2- with trifluoroacetic acid the edge sharing bioctahedral anion [Ir2Cl10]2- is formed, the IR and Raman spectra of which are assigned according to point group D2h. Normal coordinate analyses, based on a general valence force field, for [M2X10]2-, M = Re, Os, Ir, Pt; X = Cl, Br have been performed, resulting in a good agreement of the calculated frequencies with the bands observed in the IR and Raman spectra. Due to the stronger bonding of the terminal as compared to the bridging ligands, the valence force constants fd(MXt) are significantly higher than fd(MXb).

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