An International Research Journal

Selected 35 Papers of M A Palafox and V K Rastogi

1.  V.K. Rastogi, V. Jain, R.A. Yadav, C. Singh, and M. Alcolea Palafox

Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug  5-fluorouracil

J. of Raman Spectroscopy31, 595-603 (2000)         DOI: 10.1002/1097-4555(200007)31:7<595::AID-JRS582>3.0.CO;2-9                                                                                                                 

2.  V.K. Rastogi, C. Singh, V. Jain, and  M. Alcolea Palafox

FTIR and FT-Raman spectra of 5-methyluracil (thymine)

J. of Raman Spectroscopy31, 1005-1012 (2000)                                                

 

3.  V.K. Rastogi, V. Jain, M. Alcolea Palafox, D.N. Singh, and R.A. Yadav

Laser Raman and IR spectra and force fields for 2,4-dichlorobenzonitrile Spectrochimica Acta57A, 209-216 (2001)              DOI:10.1016/S1386-1425(00)00327-9         

 

4.  M. Alcolea Palafox, V.K. Rastogi, C. Singh, and R.P. Tanwar

Ab initio calculations, FTIR and Raman spectra of 2,3-difluorobenzonitrile

Spectrochimica Acta57A, 2373-2389 (2001)           DOI: 10.1016/S1386-1425(01)00397-3         


5.  M. Alcolea Palafox, and V.K. Rastogi

Quantum Chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives

Spectrochimica Acta,  58A, 411-440  (2002)              DOI: 10.1016/S1386-1425(01)00509-1

 

6.  V.K. Rastogi, M. Alcolea Palafox, R.P. Tanwar, and L. Mittal

3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra

Spectrochimica Acta,  58A, 1987-2004 (2002)           DOI: 10.1016/S1386-1425(01)00650-3         

 

7.  M. Alcolea Palafox, and V.K. Rastogi

Some procedures for predicting the wavenumbers of the spectra: The scaling

Book:  Perspectives in Modern Optics & Optical Instrumentation,  91-98   (2002)

Edited by:  J. Joseph, A. Sharma, V.K. Rastogi

Anita Publications                                                                                                                  


8.  M. Alcolea Palafox, J.L. Núñez, M. Gil, and V.K. Rastogi

Scaling procedures for the prediction vibrational spectra: the benzene and aniline molecules, and some derivatives

Book:  Perspectives in Engineering Optics,  356-391   (2002)

Edited by:  K. Singh, V.K. Rastogi

Anita Publications                                                                                          


9.  M. Alcolea Palafox, V.K. Rastogi, R.P. Tanwar and L. Mittal

Vibrational frequencies and structure of 2-thiouracil by Hartree-Fock, post-Hartree-Fock and density functional methods

Spectrochimica Acta59A, 2473-2486 (2003)           DOI: 10.1016/S1386-1425(02)00409-2     

 

10.  M. Alcolea Palafox, V.K. Rastogi, and L. Mittal

Benzonitriles: Survey of their importance and scaling of their vibrational frequencies

International J Quantum Chemistry94, 189-204 (2003)                                     


11.  M. Alcolea Palafox, M. Gil, J.L. Núñez, V.K. Rastogi, L. Mittal, and R. Sharma

Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

International J Quantum Chemistry, 103 (4), 394-421 (2005)           DOI: 10.1002/qua.20416   

 

12.  M. Alcolea Palafox, V.K. Rastogi, and J.K. Vats 

4-aminobenzonitrile: ab initio calculations, FTIR and Raman spectra

J  Raman Spectroscopy37, 85-99 (2006)             DOI: 10.1002/jrs.1477                            

 

13.  M. Alcolea Palafox, V.K. Rastogi, L. Mittal, W. Kiefer, and H.P. Mital

IR and Raman Spectra, Density Functional Computations of Vibrational Spectrum, Molecular Geometry, Atomic Charges, and some Molecular Properties of 3-aminobenzonitrile Molecule

International  Quantum Chemistry, 106, 1885-1901 (2006)   DOI: 10.1002/qua.20916

 

14.  V.K. Rastogi, M. Alcolea Palafox, L. Mittal, N. Peica, W. Kiefer, K. Lang, S.P. Ojha

FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-Bromouracil 

J. Raman Spectroscopy38 (10), 1227-1241  (2007)              DOI: 10.1002/jrs.1725               


15.  V.K. Rastogi, M. Alcolea Palafox, S. Singhal, S.P. Ojha, and W. Kiefer

Geometrical parameters, vibrational wavenumbers and relationships established with six difluorobenzonitriles

International J Quantum Chemistry, 107, 5, 1099-1114 (2007)         DOI: 10.1002/qua.21210   

 

16.  M. Alcolea Palafox, G. Tardajos, A. Guerrero-Martínez, V.K. Rastogi, D. Mishra, S.P. Ojha, and W. Kiefer

FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil

Chemical Physics340, 17-31  (2007)           DOI: 10.1016/j.chemphys.2007.07.032     

 

17.  M. Alcolea Palafox, J. Talaya, A. Guerrero-Martínez, G. Tardajos, K. Hitesh, J.K. Vats, V.K. Rastogi

Quantum chemical scaling and its importance: The infrared and Raman spectra of 5-bromouracil

Spectroscopy Letters, 43 (1), 51-59 (2010)          DOI: 10.1080/00387010903261149    

 

18.  V.K. Rastogi, M. Alcolea Palafox, A. Guerrero-Martínez, G. Tardajos, J.K. Vats, I. Kostova, S. Schlucker, W. Kiefer

FT-IR and FT-Raman spectra, ab initio and desity functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil

J Molecular Structure (Theochem), 940, 29-44 (2010)       DOI: 10.1016/j.teochem.2009.10.003    


19.  M. Alcolea Palafox, V.K. Rastogi, A. Guerrero-Martínez, G. Tardajos, H. Joe, J.K. Vats

Simulation of a tetramer form of 5-iodouracil. The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations

Vibrational Spectroscopy, 52, 108-121 (2010)       DOI: 10.1016/j.vibspec.2009.11.005    

 

20.  M. Alcolea Palafox, G. Tardajos, A. Guerrero-Martínez, J.K. Vats, H. Joe, V.K. Rastogi

Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives.

Spectrochimica Acta, part A, 75, 1261-1269 (2010)        DOI:10.1016/j.saa.2009.12.042                                      

 

21.  M. Amalanathan, V.K. Rastogi, I. Hubert Joe, M.Alcolea Palafox, Rashmi Tomar

Density functional theory calculations and Vibrational spectral analysis of 3,5-(Dinitro benzoic acid).

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78, 1437-1444 (2011)       DOI: 10.1016/j.saa.2011.01.023


22.  M.Alcolea Palafox, V.K. Rastogi, H. Kumar, I. Kostova, J.K. Vats

Tautomerism in 5-bromouracil: relationships with other 5-haloderivatives and effect of the microhydration

Spectroscopy Letters, 44 , 4, 300-306 (2011)         DOI:  10.1080/00387010.2010.524963

 

23.  M.Alcolea Palafox, V.K. Rastogi, H. Kumar, I. Kostova, J.K. Vats

Vibrational spectra, Tautomerism and Thermodynamics of anticarcinogenic Drug: 5-Fluorouracil

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79, 970-977 (2011)      DOI: 10.1016/j.saa.2011.04.008

 

24.  M. Alcolea Palafox, H. Kumar, M. Sharma, H. Joe, and V.K. Rastogi

Spectra and structure of uracil and its 5-haloderivatives: a review

Book:  Advancements and Futuristic Trends in Material Science, (2011)      pág. 70-87

Edited by:  M. Saleem Khan, y A. Gupta

Allied Publishers Pvt Ltd, New Delhi (India),  2011.                        ISBN   978-81-8424-706-0


25.  S. Ortiz, M. Alcolea Palafox, V.K. Rastogi, R. Tomer

Solid state simulation in the tetramer form of 5-aminoorotic acid: The vibrational spectra and molecular structure by using MP2 and DFT calculations

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 97, 948-962 (2012)      DOI: 10.1016/j.saa.2012.06.048


26.  S. Ortiz, M. Alcolea Palafox, V.K. Rastogi, T. Akitsu, I.H. Joe, S. Kumar

Simulation of a tetramer form of 5-Chlorouracil: the vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 110, 404-418 (2013)      DOI: 10.1016/j.saa.2013.03.018

 

27.  V. K. Rastogi, M. Alcolea Palafox, Rashmi Tomar

2-Amino-3, 5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 110, 458-470 (2013)      DOI: 10.1016/j.saa.2013.03.026

 

28.  M. Alcolea Palafox, V.K. Rastogi, Satendra Kumar, Hubert Joe

The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 111, 104-122 (2013)      DOI: 10.1016/j.saa.2013.03.022

 

29.  T.S. Xavier, I. Hubert Joe, M. Alcolea Palafox, S. Kumar, V.K. Rastogi

Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 114, 502-508 (2013)       DOI: 10.1016/j.saa.2013.05.081

 

30.  M. Alcolea Palafox, V.B. Jothy, S. Singhal, I. Hubert Joe, S. Kumar, V.K. Rastogi

FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 116, 509-517 (2013)      DOI: 10.1016/j.saa.2013.07.028

 

31.  S. Muñoz-Freán, M. Alcolea Palafox and V.K. Rastogi

Effect of the microhydration on the tautomerism in the anticarcinogenic drug 5-Fluorouracil and relationships with other 5-haloderivatives

J Molecular Structure, 1054-1055, 32-46 (2013)        DOI: 10.1016/j.molstruc.2013.09.008

 

32.  D. Kattan, M. Alcolea Palafox, S. Kumar, D. Manimaran, H. Joe, and V.K. Rastogi

FT-IR, FT-Raman spectra and other molecular properties of 2,4-dichlorobenzonitrile: A interpretation by a DFT study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 123. 89-97 (2014)       DOI:  10.1016/j.saa.2013.12.052


33.  S. Ortiz, M.C. Alvarez-Ros, M. Alcolea Palafox, V.K. Rastogi, V. Balachandran, and S.K. Rathor

FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 130, 653-668 (2014)     DOI: 10.1016/j.saa.2014.04.009

 

34.  A. Cuellar, M. Alcolea Palafox, V.K. Rastogi, W. Kiefer, S. Schlücker, and S.K. Rathor

FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 132, 430-445 (2014)      DOI:  10.1016/j.saa.2014.04.107


35.  M. Alcolea Palafox, D. Bhat, Y. Goyal, S. Ahmad, I. Hubert Joe, V.K. Rastogi

FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136, 464-472 (2015)      DOI:  10.1016/j.saa.2014.09.058

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