PMID- 21664863
OWN - NLM
STAT- MEDLINE
DCOM- 20111207
LR  - 20190107
IS  - 1873-3557 (Electronic)
IS  - 1386-1425 (Linking)
VI  - 79
IP  - 5
DP  - 2011 Sep
TI  - Characterization of pentacarbonyl(4-methylpyridine)chromium(0) complex using 
      density functional theory (DFT) and Hartree-Fock (HF) computational methods.
PG  - 1715-21
LID - 10.1016/j.saa.2011.05.042 [doi]
AB  - The optimized molecular structure, atomic charges, vibrational frequencies, 
      thermodynamic properties, nuclear magnetic resonance (NMR) and 
      ultraviolet-visible (UV-Vis) spectral data of 
      pentacarbonyl(4-methylpyridine)chromium(0) complex have been investigated by 
      performing ab initio Hartree-Fock (HF) and density functional theory, B3LYP, 
      B3PW91 and BE1PBE methods with 6-311G, 6-311+G(3d,3p) and 6-31G(d,p) basis set. 
      The calculated NMR data at 6-311G basis set, vibrational frequencies at 
      6-311+G(3d,3p) basis set and the optimized geometric bond lengths and bond angles 
      at 6-31G(d,p) basis set are in good agreement with the corresponding experimental 
      values. The highest occupied molecular orbital (HOMO) and lowest unoccupied 
      molecular orbital (LUMO) have been simulated. In addition, the transition state 
      and energy band gap and infrared intensities have also been reported.
CI  - Copyright (c) 2011 Elsevier B.V. All rights reserved.
FAU - Morkan, Izzet Amour
AU  - Morkan IA
AD  - Department of Chemistry, Abant Izzet Baysal University, 14280 Bolu, Turkey. 
      morkan_i@ibu.edu.tr
FAU - Morkan, Ayse Uztetik
AU  - Morkan AU
LA  - eng
PT  - Journal Article
DEP - 20110523
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
RN  - 0 (Organometallic Compounds)
RN  - 0 (Picolines)
RN  - 0R0008Q3JB (Chromium)
RN  - TJD6V9SSO7 (4-methylpyridine)
SB  - IM
MH  - Chromium/*chemistry
MH  - *Computer Simulation
MH  - Magnetic Resonance Spectroscopy
MH  - Models, Chemical
MH  - *Models, Theoretical
MH  - Molecular Structure
MH  - Organometallic Compounds/*chemistry
MH  - Picolines/*chemistry
MH  - Spectrophotometry, Infrared
MH  - Vibration
EDAT- 2011/06/15 06:00
MHDA- 2011/12/13 00:00
CRDT- 2011/06/14 06:00
PHST- 2011/01/07 00:00 [received]
PHST- 2011/05/06 00:00 [revised]
PHST- 2011/05/17 00:00 [accepted]
PHST- 2011/06/14 06:00 [entrez]
PHST- 2011/06/15 06:00 [pubmed]
PHST- 2011/12/13 00:00 [medline]
AID - S1386-1425(11)00395-7 [pii]
AID - 10.1016/j.saa.2011.05.042 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1715-21. doi: 
      10.1016/j.saa.2011.05.042. Epub 2011 May 23.