Molecular structure, electronic properties, HOMO-LUMO, MEP and NBO analysis of (N-isocyanimino)-triphenylphosphorane (PH3PNNC): DFT calculations

Журнал структурной химии ◽

10.26902/jsc20180305 ◽

2018 ◽

Vol 59 (3) ◽

Author(s):

A. Ramazani ◽

◽

M. Sheikhi ◽

Y. Hanifehpour ◽

P.A. Asiabi ◽

...

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Electronic Properties ◽

Nbo Analysis ◽

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Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations

Journal of Structural Chemistry ◽

10.1134/s0022476618030058 ◽

2018 ◽

Vol 59 (3) ◽

pp. 529-540 ◽

Author(s):

A. Ramazani ◽

M. Sheikhi ◽

Y. Hanifehpour ◽

P. A. Asiabi ◽

S. W. Joo

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Electronic Properties ◽

Nbo Analysis ◽

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Theoretical study, NBO analysis, HOMO/LUMO and first static hyperpolarizability for structural prediction of new ligands 1X-tri-R-σ3λ3-phosphacyclohexadienyl anion using DFT calculations

Журнал структурной химии ◽

10.26902/jsc_id52151 ◽

2020 ◽

Vol 61 (2) ◽

Keyword(s):

Dft Calculations ◽

Theoretical Study ◽

Nbo Analysis ◽

Structural Prediction ◽

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Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

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Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.091 ◽

2014 ◽

Vol 118 ◽

pp. 321-330 ◽

Author(s):

V. Balachandran ◽

A. Janaki ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

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Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.025 ◽

2014 ◽

Vol 122 ◽

pp. 499-511 ◽

Author(s):

Y. Shyma Mary ◽

P.J. Jojo ◽

C. Yohannan Panicker ◽

Christian Van Alsenoy ◽

Sanaz Ataei ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

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Vibrational spectroscopic studies, NMR, HOMO–LUMO, NLO and NBO analysis of 1-(2-nitrobenzoyl)-3,5-diphenyl-4,5-dihydro-1 H -pyrazole with use X-ray diffractions and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.12.057 ◽

2016 ◽

Vol 1108 ◽

pp. 637-648 ◽

Author(s):

Sibel Demir ◽

Feyza Tinmaz ◽

Necmi Dege ◽

Ilhan Ozer Ilhan

Keyword(s):

Dft Calculations ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

X Ray ◽

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MOLECULAR STRUCTURE, FTIR, FT-RAMAN, NBO ANALYSIS, FIRST ORDER HYPERPOLARIZABILITIES, THERMODYNAMIC FUNCTIONS AND NMR CHEMICAL SHIELDING ANISOTROPY (CSA) PARAMETERS OF METHYL 2-CHLORONICOTINATE BY AB INITIO DFT CALCULATIONS.

International Journal of Advanced Research ◽

10.21474/ijar01/1843 ◽

2016 ◽

Vol 4 (10) ◽

pp. 654-682

Author(s):

Dr.P. Dinesh. ◽

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Thermodynamic Functions ◽

Nbo Analysis ◽

Chemical Shielding ◽

First Order ◽

Ft Raman ◽

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Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.10.091 ◽

2016 ◽

Vol 1106 ◽

pp. 82-88 ◽

Author(s):

Rumyana Yankova ◽

Svetlana Genieva ◽

Nenko Halachev ◽

Ginka Dimitrova

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.052 ◽

2013 ◽

Vol 104 ◽

pp. 114-129 ◽

Author(s):

V. Balachandran ◽

A. Nataraj ◽

T. Karthick

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.077 ◽

2015 ◽

Vol 136 ◽

pp. 635-643 ◽

Author(s):

Mariana Rocha ◽

Alejandro Di Santo ◽

Juan Marcelo Arias ◽

Diego M. Gil ◽

Aída Ben Altabef

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Vibrational Analysis ◽

Homo Lumo ◽

Ab Initio And Dft

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