Optimized molecular geometries, vibrational spectra, and frontier molecular orbital of fluorinated liquid crystals- a comparative quantum chemical calculations

Seema Prasad; Durga P. Ojha

doi:10.1080/15421406.2018.1553756

Optimized molecular geometries, vibrational spectra, and frontier molecular orbital of fluorinated liquid crystals- a comparative quantum chemical calculations

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2018.1553756 ◽

2018 ◽

Vol 669 (1) ◽

pp. 12-26 ◽

Cited By ~ 1

Author(s):

Seema Prasad ◽

Durga P. Ojha

Keyword(s):

Liquid Crystals ◽

Quantum Chemical Calculations ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Frontier Molecular Orbital

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Studies of the molecular geometry, vibrational spectra, Frontier molecular orbital, nonlinear optical and thermodynamics properties of Aceclofenac by quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.027 ◽

2014 ◽

Vol 125 ◽

pp. 239-251 ◽

Cited By ~ 10

Author(s):

S. Suresh ◽

S. Gunasekaran ◽

S. Srinivasan

Keyword(s):

Quantum Chemical Calculations ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Nonlinear Optical ◽

Molecular Geometry ◽

Frontier Molecular Orbital ◽

Thermodynamics Properties

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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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Molecular geometry, vibrational spectra, atomic charges, frontier molecular orbital and Fukui function analysis of antiviral drug zidovudine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.018 ◽

2012 ◽

Vol 99 ◽

pp. 189-195 ◽

Cited By ~ 6

Author(s):

G.R. Ramkumaar ◽

S. Srinivasan ◽

T.J. Bhoopathy ◽

S. Gunasekaran

Keyword(s):

Molecular Orbital ◽

Vibrational Spectra ◽

Function Analysis ◽

Antiviral Drug ◽

Molecular Geometry ◽

Fukui Function ◽

Frontier Molecular Orbital ◽

Atomic Charges

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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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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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Optimized molecular geometries, vibrational spectra, and frontier molecular orbital of fluorinated liquid crystals- a comparative quantum chemical calculations

Studies of the molecular geometry, vibrational spectra, Frontier molecular orbital, nonlinear optical and thermodynamics properties of Aceclofenac by quantum chemical calculations

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)

Molecular geometry, vibrational spectra, atomic charges, frontier molecular orbital and Fukui function analysis of antiviral drug zidovudine

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

Quantum Chemical Calculations and Vibrational Spectra of the Hydroxytrifluoroborate Anion

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)