PMID- 23274252
OWN - NLM
STAT- MEDLINE
DCOM- 20130723
LR  - 20161125
IS  - 1873-3557 (Electronic)
IS  - 1386-1425 (Linking)
VI  - 104
DP  - 2013 Mar
TI  - Conformational stability, vibrational spectra, molecular structure, NBO and 
      HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations.
PG  - 14-25
LID - S1386-1425(12)01128-6 [pii]
LID - 10.1016/j.saa.2012.11.032 [doi]
AB  - The FTIR and FT-Raman spectra of 5-nitro-2-furaldehyde oxime (NFAO) have been 
      recorded in the regions 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The 
      total energies of different conformations have been obtained from DFT (B3LYP) 
      with 6-311++G(d,p) basis set calculations. The computational results identify the 
      most stable conformer of NFAO as the C1 form. Utilizing the observed FTIR and 
      FT-Raman data, a complete vibrational assignment and analysis of the fundamental 
      modes of the compound were carried out. The optimum molecular geometry, harmonic 
      vibrational frequencies, infrared intensities and Raman scattering activities, 
      were calculated by density functional theory (DFT/B3LYP) method with 6-31+G(d,p) 
      and 6-311++G(d,p) basis sets. The difference between the observed and scaled 
      wavenumber values of most of the fundamentals is very small. A detailed 
      interpretation of the infrared and Raman spectra of NFAO is also reported based 
      on total energy distribution (TED). Stability of the molecule arising from 
      hyperconjugative interactions, charge delocalization have been analyzed using 
      natural bond orbital (NBO) analysis. Besides, molecular electrostatic potential 
      (MEP), HOMO and LUMO analysis, and several thermodynamic properties were 
      performed by the DFT method. Mulliken's net charges have been calculated and 
      compared with the natural atomic charges. Ultraviolet-visible spectrum of the 
      title molecule has also been calculated using TD-DFT method.
CI  - Copyright (c) 2012 Elsevier B.V. All rights reserved.
FAU - Arivazhagan, M
AU  - Arivazhagan M
AD  - Department of Physics, A.A. Govt. Arts College, Musiri 621 211, India. 
      jmarivu@yahoo.co.in
FAU - Jeyavijayan, S
AU  - Jeyavijayan S
FAU - Geethapriya, J
AU  - Geethapriya J
LA  - eng
PT  - Journal Article
DEP - 20121123
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
RN  - 0 (5-nitro-2-furaldehyde oxime)
RN  - 0 (Furans)
RN  - 0 (Oximes)
RN  - DJ1HGI319P (Furaldehyde)
RN  - XXX18AU0Z3 (5-nitro-2-furaldehyde)
SB  - IM
MH  - Electrons
MH  - Furaldehyde/*analogs & derivatives/chemistry
MH  - Furans/chemistry
MH  - Kinetics
MH  - *Models, Molecular
MH  - *Molecular Conformation
MH  - Oximes/*chemistry
MH  - *Quantum Theory
MH  - Spectrophotometry, Ultraviolet
MH  - Spectroscopy, Fourier Transform Infrared
MH  - Spectrum Analysis, Raman
MH  - Static Electricity
MH  - Thermodynamics
MH  - *Vibration
EDAT- 2013/01/01 06:00
MHDA- 2013/07/24 06:00
CRDT- 2013/01/01 06:00
PHST- 2012/07/12 00:00 [received]
PHST- 2012/08/27 00:00 [revised]
PHST- 2012/11/08 00:00 [accepted]
PHST- 2013/01/01 06:00 [entrez]
PHST- 2013/01/01 06:00 [pubmed]
PHST- 2013/07/24 06:00 [medline]
AID - S1386-1425(12)01128-6 [pii]
AID - 10.1016/j.saa.2012.11.032 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:14-25. doi: 
      10.1016/j.saa.2012.11.032. Epub 2012 Nov 23.