Quantum Chemical Calculations and Vibrational Spectra of the Hydroxytrifluoroborate Anion

Yoshiyuki Hase

doi:10.1081/sl-120024355

Quantum Chemical Calculations and Vibrational Spectra of the Hydroxytrifluoroborate Anion

Spectroscopy Letters ◽

10.1081/sl-120024355 ◽

2003 ◽

Vol 36 (3) ◽

pp. 227-237

Author(s):

Yoshiyuki Hase

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical

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Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals

Advanced Theory and Simulations ◽

10.1002/adts.202000174 ◽

2020 ◽

Vol 3 (12) ◽

pp. 2000174

Author(s):

Christina Apostolidou

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ab Initio Molecular Dynamics ◽

Oh Radical ◽

Hybrid Functionals ◽

Dynamics Simulations

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Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)

Chemical Functionalization of Carbon Nanomaterials ◽

10.1201/b18724-11 ◽

2015 ◽

pp. 128-171 ◽

Cited By ~ 2

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Bonds ◽

Electronic Interactions ◽

Vibrational Resonances

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Validation of the mPW1PW Quantum chemical calculations for the vibrational study of organic molecules - re-assignment of the isopropylamine vibrational spectra

Journal of Physical Organic Chemistry ◽

10.1002/poc.1713 ◽

2011 ◽

Vol 24 (2) ◽

pp. 110-121 ◽

Cited By ~ 7

Author(s):

Sara Padrão ◽

Sónia M. Fiuza ◽

Ana M. Amado ◽

António M. Amorim da Costa ◽

Luis A. E. Batista de Carvalho

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Organic Molecules ◽

Vibrational Study

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Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.018 ◽

2014 ◽

Vol 125 ◽

pp. 252-263 ◽

Cited By ~ 10

Author(s):

V. Sangeetha ◽

M. Govindarajan ◽

N. Kanagathara ◽

M.K. Marchewka ◽

S. Gunasekaran ◽

...

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Ft Raman

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(1,1-Dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF3CCl2NSCl2: Vibrational spectra and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.04.044 ◽

2009 ◽

Vol 930 (1-3) ◽

pp. 95-98 ◽

Cited By ~ 1

Author(s):

Andrea Flores Antognini ◽

Edgardo H. Cutin ◽

Norma L. Robles ◽

Heinz Oberhammer

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Sulfur Dichloride

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Charge transfer in systems of conjugated bonds in cyanobiphenyl molecules: Quantum-chemical calculations of the structure and vibrational spectra

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024409030194 ◽

2009 ◽

Vol 83 (3) ◽

pp. 430-435 ◽

Cited By ~ 1

Author(s):

A. N. Isaev ◽

P. P. Shorygin

Keyword(s):

Charge Transfer ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical

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Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases

The Journal of Physical Chemistry A ◽

10.1021/jp0765547 ◽

2008 ◽

Vol 112 (1) ◽

pp. 45-57 ◽

Cited By ~ 16

Author(s):

Ana Borba ◽

Andrea Gómez-Zavaglia ◽

R. Fausto

Keyword(s):

Molecular Structure ◽

Low Temperature ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Solid Phases

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Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.09.020 ◽

2010 ◽

Vol 976 (1-3) ◽

pp. 3-10 ◽

Cited By ~ 2

Author(s):

Andrea Flores Antognini ◽

Norma L. Robles ◽

Edgardo H. Cutin ◽

Heinz Oberhammer

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Conformational Properties

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XRD studies, vibrational spectra, and molecular structure of 1H-imidazo [4,5-b]pyridine based on DFT quantum chemical calculations

Journal of Raman Spectroscopy ◽

10.1002/jrs.2552 ◽

2009 ◽

Vol 41 (9) ◽

pp. 1021-1029 ◽

Cited By ~ 15

Author(s):

L. Dymińska ◽

A. Ga̧gor ◽

M. Ma̧czka ◽

Z. Wȩgliński ◽

J. Hanuza

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Xrd Studies

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Vibrational spectra, crystal structure, DFT quantum chemical calculations and conformation of the hydrazo – bond in 6-methyl-3-nitro-2-(2-phenylhydrazinyl)pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.050 ◽

2013 ◽

Vol 107 ◽

pp. 317-325 ◽

Cited By ~ 7

Author(s):

E. Kucharska ◽

J. Michalski ◽

W. Sąsiadek ◽

Z. Talik ◽

I. Bryndal ◽

...

Keyword(s):

Crystal Structure ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical

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Quantum Chemical Calculations and Vibrational Spectra of the Hydroxytrifluoroborate Anion

Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals

Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)

Validation of the mPW1PW Quantum chemical calculations for the vibrational study of organic molecules - re-assignment of the isopropylamine vibrational spectra

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

(1,1-Dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF3CCl2NSCl2: Vibrational spectra and quantum chemical calculations

Charge transfer in systems of conjugated bonds in cyanobiphenyl molecules: Quantum-chemical calculations of the structure and vibrational spectra

Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases

Conformational properties of thiazyldifluoride imidosulfurdifluoride, NSF2NSF2, and thiazyldifluoride imidosulfuryldifluoride, NSF2NS(O)F2: Vibrational spectra and quantum chemical calculations

XRD studies, vibrational spectra, and molecular structure of 1H-imidazo [4,5-b]pyridine based on DFT quantum chemical calculations

Vibrational spectra, crystal structure, DFT quantum chemical calculations and conformation of the hydrazo – bond in 6-methyl-3-nitro-2-(2-phenylhydrazinyl)pyridine

Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)