PMID- 25434858
OWN - NLM
STAT- MEDLINE
DCOM- 20151231
LR  - 20150113
IS  - 1873-3557 (Electronic)
IS  - 1386-1425 (Linking)
VI  - 138
DP  - 2015 Mar 5
TI  - The spectroscopic (FT-IR, FT-Raman, (l3)C, (1)H NMR and UV) and NBO analyses of 
      4-bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic acid.
PG  - 1-12
LID - S1386-1425(14)01623-0 [pii]
LID - 10.1016/j.saa.2014.11.005 [doi]
AB  - In this work, we will report a combined experimental and theoretical study on 
      molecular and vibrational structure of 
      4-bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic acid (BEPA). BEPA has been 
      characterized by FT-IR, FT-Raman, (1)H NMR, (13)C NMR and UV spectroscopy. The 
      FT-IR and FT-Raman spectra of BEPA were recorded in the solid phase. The 
      optimized geometry was calculated by B3LYP and M06-2X methods using 6-311G(d,p) 
      basis set. The FT-IR and FT-Raman spectra of BEPA were calculated at the same 
      level and were interpreted in terms of Potential Energy Distribution (PED) 
      analysis. The scaled theoretical wavenumber showed very good agreement with the 
      experimental values. The (1)H and (l3)C nuclear magnetic resonance (NMR) chemical 
      shifts of the molecule were calculated by the Gauge-Independent Atomic Orbital 
      (GIAO) method. Stability of the molecule arising from hyperconjugative 
      interactions and charge delocalization has been analyzed using Natural Bond 
      Orbital (NBO) analysis. Density plots over the highest occupied molecular 
      orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) energy surface 
      directly identifies the donor and acceptor atoms in the molecule. It also 
      provides information about the charge transfer within the molecule. To obtain 
      chemical reactivity of the molecule, the molecular electrostatic potential (MEP) 
      surface map is plotted over the optimized geometry of the molecule.
CI  - Copyright (c) 2014 Elsevier B.V. All rights reserved.
FAU - Vitnik, Vesna D
AU  - Vitnik VD
AD  - Department of Chemistry, Institute of Chemistry, Technology and Metallurgy, 
      University of Belgrade, Studentski trg 12-16, 11001 Belgrade, Serbia.
FAU - Vitnik, Zeljko J
AU  - Vitnik ZJ
AD  - Department of Chemistry, Institute of Chemistry, Technology and Metallurgy, 
      University of Belgrade, Studentski trg 12-16, 11001 Belgrade, Serbia. Electronic 
      address: zvitnik@chem.bg.ac.rs.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20141113
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
RN  - 0 (Carboxylic Acids)
RN  - 0 (Piperidines)
RN  - 67I85E138Y (piperidine)
SB  - IM
MH  - Carboxylic Acids/*chemistry
MH  - Halogenation
MH  - Magnetic Resonance Spectroscopy
MH  - Models, Molecular
MH  - Piperidines/*chemistry
MH  - Spectrophotometry, Ultraviolet
MH  - Spectroscopy, Fourier Transform Infrared
MH  - Spectrum Analysis, Raman
MH  - Static Electricity
OTO - NOTNLM
OT  - 4-Bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic acid
OT  - NBO
OT  - NMR
OT  - UV-Vis
OT  - Vibrational spectra
EDAT- 2014/12/02 06:00
MHDA- 2016/01/01 06:00
CRDT- 2014/12/02 06:00
PHST- 2014/07/21 00:00 [received]
PHST- 2014/10/29 00:00 [revised]
PHST- 2014/11/05 00:00 [accepted]
PHST- 2014/12/02 06:00 [entrez]
PHST- 2014/12/02 06:00 [pubmed]
PHST- 2016/01/01 06:00 [medline]
AID - S1386-1425(14)01623-0 [pii]
AID - 10.1016/j.saa.2014.11.005 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 5;138:1-12. doi: 
      10.1016/j.saa.2014.11.005. Epub 2014 Nov 13.