Vibrational spectra, NBO analysis, first order hyperpolarizabilities, thermodynamic functions and NMR chemical shielding anisotropy (CSA) parameters of 5-nitro-2-furoic acid by ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.04.053 ◽

2013 ◽

Vol 113 ◽

pp. 268-280 ◽

Cited By ~ 7

Author(s):

V. Balachandran ◽

S. Rajeswari ◽

S. Lalitha

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Thermodynamic Functions ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Chemical Shielding ◽

Furoic Acid ◽

First Order ◽

Hf And Dft Calculations ◽

Ab Initio Hf

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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 ◽

Ab Initio Dft

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Vibrational spectral analysis, computation of thermodynamic functions for various temperatures and NBO analysis of 2,3,4,5-tetrachlorophenol using ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.102 ◽

2013 ◽

Vol 101 ◽

pp. 356-369 ◽

Cited By ~ 2

Author(s):

V. Balachandran ◽

S. Rajeswari ◽

S. Lalitha

Keyword(s):

Spectral Analysis ◽

Dft Calculations ◽

Ab Initio ◽

Thermodynamic Functions ◽

Nbo Analysis ◽

Hf And Dft Calculations ◽

Ab Initio Hf

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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 ◽

Cited By ~ 30

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 ◽

Ft Raman

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Investigation of molecular structure, vibrational, electronic, NMR and NBO analysis of 5-chloro-1-methyl-4-nitro-1H-imidazole (CMNI) using ab initio HF and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.03.040 ◽

2012 ◽

Vol 1019 ◽

pp. 50-60 ◽

Cited By ~ 14

Author(s):

C. Sridevi ◽

G. Velraj

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Nbo Analysis ◽

Hf And Dft Calculations ◽

Ab Initio Hf

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Ab initio HF and DFT calculations of geometric structures and vibrational spectra of electrically conducting doped oligothiophenes

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00416-3 ◽

1999 ◽

Vol 463 (1-2) ◽

pp. 211-216 ◽

Cited By ~ 16

Author(s):

J Casado

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Geometric Structures ◽

Electrically Conducting ◽

Hf And Dft Calculations ◽

Ab Initio Hf

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Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.12.064 ◽

2011 ◽

Vol 78 (3) ◽

pp. 1126-1132 ◽

Cited By ~ 12

Author(s):

Jidong Wang ◽

Mingmin Ren ◽

Shui Wang ◽

Yixin Qu

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Hf And Dft Calculations ◽

Ab Initio Hf

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FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.02.016 ◽

2008 ◽

Vol 71 (3) ◽

pp. 898-906 ◽

Cited By ~ 114

Author(s):

N. Sundaraganesan ◽

S. Kalaichelvan ◽

C. Meganathan ◽

B. Dominic Joshua ◽

J. Cornard

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

Ft Raman

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Photophysical properties and ab initio HF and DFT calculations of the structure and spectroscopy of axially chloro substituted Yb(III) mono-phthalocyanines in different systems

Journal of Luminescence ◽

10.1016/j.jlumin.2017.09.002 ◽

2018 ◽

Vol 193 ◽

pp. 84-89 ◽

Cited By ~ 4

Author(s):

Yu. Gerasymchuk ◽

M. Guzik ◽

R. Lisiecki ◽

M. Sobczyk ◽

J. Jański ◽

...

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Photophysical Properties ◽

Hf And Dft Calculations ◽

Ab Initio Hf

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Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.021 ◽

2011 ◽

Vol 81 (1) ◽

pp. 339-352 ◽

Cited By ~ 2

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

İsmail Kayagil

Keyword(s):

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf

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Structural, vibrational, electronic, NMR, NLO and reactivity analyses of (3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one (OPEDI) by ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.044 ◽

2013 ◽

Vol 107 ◽

pp. 334-346 ◽

Cited By ~ 11

Author(s):

C. Sridevi ◽

G. Velraj

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Hf And Dft Calculations ◽

Ab Initio Hf

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