HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

International Journal of ChemTech Research ◽

10.20902/ijctr.2018.110714 ◽

2018 ◽

Vol 11 (No. 07) ◽

pp. 107-122 ◽

Author(s):

S. Rajesh ◽

S. Gunasekaran ◽

P. Rajesh

Keyword(s):

Experimental Study ◽

Dft Calculations ◽

Vibrational Analysis ◽

Ft Ir ◽

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Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO–LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.057 ◽

2015 ◽

Vol 139 ◽

pp. 521-532 ◽

Author(s):

R. Mathammal ◽

N.R. Monisha ◽

S. Yasaswini ◽

V. Krishnakumar

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Vibrational Analysis ◽

Ft Ir ◽

Homo Lumo ◽

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Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127534 ◽

2020 ◽

Vol 1204 ◽

pp. 127534 ◽

Author(s):

Maximiliano A. Iramain ◽

Ana E. Ledesma ◽

Elizabeth Imbarack ◽

Patricio Leyton Bongiorno ◽

Silvia Antonia Brandán

Keyword(s):

Dft Calculations ◽

Spectroscopic Studies ◽

Visible Spectra ◽

Ft Ir ◽

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Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.04.031 ◽

2015 ◽

Vol 1096 ◽

pp. 94-101 ◽

Author(s):

Abhishek Kumar ◽

Ambrish Kumar Srivastava ◽

Shashi Gangwar ◽

Neeraj Misra ◽

Avijit Mondal ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Vibrational Spectra ◽

Theoretical Studies ◽

Visible Spectra ◽

Reactivity Descriptor ◽

Ft Ir ◽

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Molecular vibrational investigation [FT-IR, FT-Raman, UV–Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.032 ◽

2015 ◽

Vol 138 ◽

pp. 203-215 ◽

Author(s):

S. Anand ◽

R.S. Sundararajan ◽

C. Ramachandraraja ◽

S. Ramalingam ◽

R. Durga

Keyword(s):

Dft Calculations ◽

Nickel Chloride ◽

Ft Ir ◽

Hf And Dft Calculations ◽

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HOMO–LUMO, UV, NLO, NMR and vibrational analysis of 3-methyl-1-phenylpyrazole using FT-IR, FT-RAMAN FT-NMR spectra and HF-DFT computational methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.02.035 ◽

2015 ◽

Vol 142 ◽

pp. 350-363 ◽

Author(s):

K. Carthigayan ◽

S. Xavier ◽

S. Periandy

Keyword(s):

Computational Methods ◽

Nmr Spectra ◽

Vibrational Analysis ◽

Ft Ir ◽

Homo Lumo ◽

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Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.001 ◽

2015 ◽

Vol 151 ◽

pp. 644-654 ◽

Author(s):

K. Venkata Prasad ◽

K. Samatha ◽

D. Jagadeeswara Rao ◽

C. Santhamma ◽

S. Muthu ◽

...

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

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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Pyridone substituted phthalocyanines: Photophysico-chemical properties and TD-DFT calculations

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424617500730 ◽

2018 ◽

Vol 22 (01n03) ◽

pp. 25-31 ◽

Author(s):

Şaziye Abdurrahmanoğlu ◽

Mevlüde Canlıca ◽

John Mack ◽

Tebello Nyokong

Keyword(s):

Electronic Structure ◽

Nmr Spectroscopy ◽

Dft Calculations ◽

Chemical Properties ◽

Quantum Yields ◽

Visible Absorption ◽

H Nmr ◽

Td Dft ◽

Ft Ir ◽

4-(6-methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yloxy)phthalonitrile has been used to prepare a novel Zn(II) phthalocyanines with four peripheral pyridone substituents. The compound has been characterized by UV-visible absorption, FT-IR and [Formula: see text]H-NMR spectroscopy, elemental analysis and MALDI-TOF mass spectroscopy. The fluorescence, triplet quantum and singlet oxygen quantum yields have been determined and TD-DFT calculations have been used to identify trends in the electronic structure.

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Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV–Visible spectral studies and ab initio/DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.024 ◽

2015 ◽

Vol 151 ◽

pp. 773-784 ◽

Author(s):

M. Arockia doss ◽

S. Savithiri ◽

G. Rajarajan ◽

V. Thanikachalam ◽

C. Anbuselvan

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Ab Initio ◽

Spectral Studies ◽

Structure Investigation ◽

Ft Ir ◽

Ft Raman ◽

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FT-IR, FT-Raman spectra, NBO, HOMO–LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.003 ◽

2012 ◽

Vol 98 ◽

pp. 229-239 ◽

Author(s):

V. Karunakaran ◽

V. Balachandran

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Thermodynamic Functions ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

Homo Lumo ◽

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