Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate

S. Ayyappan; N. Sundaraganesan; V. Aroulmoji; E. Murano; S. Sebastian

doi:10.1016/j.saa.2010.05.021

Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.05.021 ◽

2010 ◽

Vol 77 (1) ◽

pp. 264-275 ◽

Cited By ~ 29

Author(s):

S. Ayyappan ◽

N. Sundaraganesan ◽

V. Aroulmoji ◽

E. Murano ◽

S. Sebastian

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Molecular Orbital Calculations ◽

Td Dft ◽

Dft Molecular Orbital Calculations

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Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.041 ◽

2013 ◽

Vol 107 ◽

pp. 167-178 ◽

Cited By ~ 19

Author(s):

S. Sebastian ◽

S. Sylvestre ◽

N. Sundaraganesan ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Thermodynamic Analysis ◽

Vibrational Spectra ◽

Natural Bond Orbital ◽

First Order ◽

Td Dft

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Molecular structure and intramolecular hydrogen bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04859-2 ◽

1997 ◽

Vol 393 (1-3) ◽

pp. 121-126 ◽

Cited By ~ 6

Author(s):

Konstantin B. Borisenko ◽

Charles W. Bock ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Calculations ◽

Intramolecular Hydrogen

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Vibrational spectra and ab initio molecular orbital calculations of the novel anti-cancer drug combretastatin A-4 prodrug

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.10.052 ◽

2008 ◽

Vol 70 (5) ◽

pp. 1208-1216 ◽

Cited By ~ 35

Author(s):

C. James ◽

G.R. Pettit ◽

O.F. Nielsen ◽

V.S. Jayakumar ◽

I. Hubert Joe

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Vibrational Spectra ◽

Cancer Drug ◽

Molecular Orbital Calculations ◽

The Novel ◽

Anti Cancer

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PyrazoleN-methylide radical cation: ion-molecule reactions in a new hybrid tandem mass spectrometer and DFT molecular orbital calculations

Journal of Physical Organic Chemistry ◽

10.1002/(sici)1099-1395(200001)13:1<13::aid-poc196>3.0.co;2-d ◽

2000 ◽

Vol 13 (1) ◽

pp. 13-22 ◽

Cited By ~ 5

Author(s):

Robert Flammang ◽

Monique Barbieux-Flammang ◽

Yves Van Haverbeke ◽

Alberto Luna ◽

Jeanine Tortajada

Keyword(s):

Molecular Orbital ◽

Radical Cation ◽

Mass Spectrometer ◽

Molecular Orbital Calculations ◽

Tandem Mass ◽

Tandem Mass Spectrometer ◽

Ion Molecule Reactions ◽

Dft Molecular Orbital Calculations

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The synthesis of C[Si(CH3)2X]3SiX3 compounds (X = H, Cl, Br and OH) and the molecular structure of C[Si(CH3)2H]3SiH3 in the gas phase; a study by electron diffraction and ab initio molecular orbital calculations †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a902915j ◽

1999 ◽

pp. 2293-2302 ◽

Cited By ~ 10

Author(s):

Carole A. Morrison ◽

David W. H. Rankin ◽

Heather E. Robertson ◽

Paul D. Lickiss ◽

Phindile C. Masangane

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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ChemInform Abstract: MOLECULAR STRUCTURE OF DIVINYL SULFONE AS STUDIED BY ELECTRON DIFFRACTION, VIBRATIONAL SPECTROSCOPY, AND SEMIEMPIRICAL CNDO 2 MOLECULAR-ORBITAL CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197839074 ◽

1978 ◽

Vol 9 (39) ◽

Author(s):

I. HARGITTAI ◽

B. ROZSONDAI ◽

B. NAGEL ◽

P. BULCKE ◽

G. ROBINET ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Molecular Orbital ◽

Vibrational Spectroscopy ◽

Molecular Orbital Calculations ◽

Divinyl Sulfone

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Molecular structure of divinyl sulphone as studied by electron diffraction, vibrationai spectroscopy, and semiempirical CNDO/2 molecular-orbital calculations

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9780000861 ◽

1978 ◽

pp. 861 ◽

Cited By ~ 11

Author(s):

Istv�n Hargittai ◽

B�la Rozsondai ◽

Bertram Nagel ◽

Petra Bulcke ◽

Germaine Robinet ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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The molecular structure of a germene GeR2 (r = CH(Sime3)2) by gas electron diffraction; self-consistent-field molecular orbital calculations on stannene, SnH2, and distannene, Sn2H4

Journal of Organometallic Chemistry ◽

10.1016/0022-328x(84)80610-5 ◽

1984 ◽

Vol 276 (1) ◽

pp. c1-c4 ◽

Cited By ~ 7

Author(s):

Torgny Fjeldberg ◽

Arne Haaland ◽

Birgitte E.R. Schilling ◽

Hans V. Volden ◽

Michael F. Lappert ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Molecular Orbital ◽

Gas Electron Diffraction ◽

Molecular Orbital Calculations ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Molecular structure of ethynylbenzene from electron diffraction and ab initio molecular orbital calculations

Structural Chemistry ◽

10.1007/bf00679344 ◽

1993 ◽

Vol 4 (3) ◽

pp. 183-190 ◽

Cited By ~ 18

Author(s):

Gy�rgy Schultz ◽

Tam�s Nagy ◽

Gustavo Portalone ◽

Fabio Ramondo ◽

Istv�n Hargittai ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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Molecular Structure and Conformation of 1,1-Dichloro-2-propanone, CHCl2C(O)CH3, as Determined by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp020106b ◽

2002 ◽

Vol 106 (16) ◽

pp. 4263-4266 ◽

Cited By ~ 1

Author(s):

Kolbjørn Hagen ◽

Quang Shen ◽

Richard Carter ◽

Mike Marion

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Gas Phase Electron Diffraction

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