Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy

Ali Maghsoumi; Akimitsu Narita; Renhao Dong; Xinliang Feng; Chiara Castiglioni; Klaus Müllen; Matteo Tommasini

doi:10.1039/c5cp07755a

Edge chlorination of hexa-peri-hexabenzocoronene investigated by density functional theory and vibrational spectroscopy

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07755a ◽

2016 ◽

Vol 18 (17) ◽

pp. 11869-11878 ◽

Cited By ~ 4

Author(s):

Ali Maghsoumi ◽

Akimitsu Narita ◽

Renhao Dong ◽

Xinliang Feng ◽

Chiara Castiglioni ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Properties ◽

Functional Theory

The molecular structure and vibrational properties of perchlorinated HBC and the parent HBC have been investigated by density functional theory calculations and vibrational spectroscopy.

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MOLECULAR STRUCTURE, QUANTUM CHEMICAL AND SPECTROSCOPIC PROPERTIES OF 2,6–DIBROMONAPHTHALENE BY DENSITY FUNCTIONAL THEORY CALCULATIONS

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131834 ◽

2021 ◽

pp. 131834

Author(s):

Tevfik Raci SERTBAKAN ◽

Fatmanur ÖZÇELİK

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Properties ◽

Functional Theory

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Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Cited By ~ 21

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Functional Theory

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Vibrational spectroscopy investigation and density functional theory calculations on N-benzoylhydrazine ligand and the corresponding uranyl complex

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2003.08.021 ◽

2004 ◽

Vol 60 (7) ◽

pp. 1557-1562 ◽

Cited By ~ 3

Author(s):

Khaled Bahgat

Keyword(s):

Density Functional Theory ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Uranyl Complex ◽

Functional Theory

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Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Hartree Fock

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Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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Molecular Structure Determination by EXAFS of [Y(NCS)6]3-Units in Solid State and in Solution. A Comparison with Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp982125k ◽

1998 ◽

Vol 102 (38) ◽

pp. 7435-7441 ◽

Cited By ~ 7

Author(s):

Sofía Díaz-Moreno ◽

José M. Martínez ◽

Adela Muñoz-Páez ◽

Hideto Sakane ◽

Iwao Watanabe

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Solid State ◽

Structure Determination ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17851 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1759-1767

Author(s):

Kani Arici

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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Vibrational spectroscopy studies and density functional theory calculations on square-planar vinylidene, carbonyl and ethylene rhodium(I) complexes

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(00)00430-7 ◽

2000 ◽

Vol 612 (1-2) ◽

pp. 125-132 ◽

Cited By ~ 9

Author(s):

D. Moigno ◽

W. Kiefer* ◽

J. Gil-Rubio ◽

H. Werner*

Keyword(s):

Density Functional Theory ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Square Planar ◽

Spectroscopy Studies

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The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

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