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

Sara Padrão; Sónia M. Fiuza; Ana M. Amado; António M. Amorim da Costa; Luis A. E. Batista de Carvalho

doi:10.1002/poc.1713

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

Download Full-text

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

Download Full-text

Quantum-chemical calculations of NMR chemical shifts of organic molecules: IV. Effect of intermolecular coordination on 31P NMR shielding constants and chemical shifts of molecular complexes of phosphorus pentachloride with azoles

Russian Journal of Organic Chemistry ◽

10.1134/s107042801112013x ◽

2011 ◽

Vol 47 (12) ◽

pp. 1865-1869 ◽

Cited By ~ 7

Author(s):

K. A. Chernyshev ◽

L. I. Larina ◽

E. A. Chirkina ◽

V. G. Rozinov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

31P Nmr ◽

Organic Molecules ◽

Chemical Shifts ◽

Molecular Complexes ◽

Phosphorus Pentachloride ◽

Nmr Chemical Shifts ◽

Shielding Constants

Download Full-text

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

Download Full-text

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

Download Full-text

Vibrational study of fluorobenzene and its solvation with methanol via polarized Raman measurements and quantum chemical calculations

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2010.08.011 ◽

2011 ◽

Vol 56 (1) ◽

pp. 26-33 ◽

Cited By ~ 16

Author(s):

Shweta Singh ◽

Dheeraj K. Singh ◽

Sunil K. Srivastava ◽

B.P. Asthana

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Vibrational Study ◽

Polarized Raman

Download Full-text

(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

Download Full-text

Quantum-chemical calculations of NMR chemical shifts of organic molecules: IX. Electronic structure of [dimethylamino(chloro)methylideneamino]trichlorophosphonium hexachlorophosphate: Azomethine or azophosphine?

Russian Journal of Organic Chemistry ◽

10.1134/s1070428013020036 ◽

2013 ◽

Vol 49 (2) ◽

pp. 195-197 ◽

Cited By ~ 5

Author(s):

K. A. Chernyshev ◽

L. I. Larina ◽

V. G. Rozinov ◽

L. B. Krivdin

Keyword(s):

Electronic Structure ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Organic Molecules ◽

Chemical Shifts ◽

Nmr Chemical Shifts

Download Full-text

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

Download Full-text

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

Download Full-text

Quantum-chemical calculations of NMR chemical shifts of organic molecules: XIII. Accuracy of the calculation of 15N NMR chemical shifts of azines with account taken of solvation effects

Russian Journal of Organic Chemistry ◽

10.1134/s1070428014030142 ◽

2014 ◽

Vol 50 (3) ◽

pp. 381-388 ◽

Cited By ~ 13

Author(s):

V. A. Semenov ◽

D. O. Samul’tsev ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Organic Molecules ◽

Chemical Shifts ◽

15N Nmr ◽

Solvation Effects ◽

Nmr Chemical Shifts

Download Full-text

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

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

Quantum-chemical calculations of NMR chemical shifts of organic molecules: IV. Effect of intermolecular coordination on 31P NMR shielding constants and chemical shifts of molecular complexes of phosphorus pentachloride with azoles

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)

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

Vibrational study of fluorobenzene and its solvation with methanol via polarized Raman measurements and quantum chemical calculations

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

Quantum-chemical calculations of NMR chemical shifts of organic molecules: IX. Electronic structure of [dimethylamino(chloro)methylideneamino]trichlorophosphonium hexachlorophosphate: Azomethine or azophosphine?

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 of NMR chemical shifts of organic molecules: XIII. Accuracy of the calculation of 15N NMR chemical shifts of azines with account taken of solvation effects

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)