Molecular Structures and Vibrational Frequencies of Iron Carbonyls:  Fe(CO)5, Fe2(CO)9, and Fe3(CO)12

Jee Hwan Jang; Jung Goo Lee; Hosull Lee; Yaoming Xie; Henry F. Schaefer

doi:10.1021/jp981356o

Molecular Structures and Vibrational Frequencies of Iron Carbonyls: Fe(CO)5, Fe2(CO)9, and Fe3(CO)12

The Journal of Physical Chemistry A ◽

10.1021/jp981356o ◽

1998 ◽

Vol 102 (27) ◽

pp. 5298-5304 ◽

Cited By ~ 51

Author(s):

Jee Hwan Jang ◽

Jung Goo Lee ◽

Hosull Lee ◽

Yaoming Xie ◽

Henry F. Schaefer

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures ◽

Iron Carbonyls

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Molecular Structures and Vibrational Frequencies

A Chemist's Guide to Density Functional Theory ◽

10.1002/3527600043.ch8 ◽

2001 ◽

pp. 119-136 ◽

Cited By ~ 1

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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The ab initio calculated molecular structures, force fields and vibrational frequencies of some organic azides

Journal of Molecular Structure ◽

10.1016/0022-2860(86)85115-8 ◽

1986 ◽

Vol 142 ◽

pp. 285-290 ◽

Cited By ~ 9

Author(s):

C.E. Sjørgen ◽

C.J. Nielsen

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Organic Azides

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Palladium(II) and platinum(II) complexes containing benzimidazole ligands: Molecular structures, vibrational frequencies and cytotoxicity

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.02.014 ◽

2011 ◽

Vol 991 (1-3) ◽

pp. 108-126 ◽

Cited By ~ 58

Author(s):

Nour T. Abdel Ghani ◽

Ahmed M. Mansour

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures

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Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Cited By ~ 16

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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Protonated disilyne, Si2H+3: Molecular structures, vibrational frequencies, and infrared intensities

The Journal of Chemical Physics ◽

10.1063/1.459446 ◽

1990 ◽

Vol 93 (10) ◽

pp. 7230-7242 ◽

Cited By ~ 16

Author(s):

Brenda Thies Colegrove ◽

Henry F. Schaefer

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures ◽

Infrared Intensities

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Effect of the Reference Geometry and the Exchange Correlation Functional on the Vibrational Frequencies Calculated by Density Functional Methods. The Examples of Benzene and Nickel, Chromium, and Iron Carbonyls

The Journal of Physical Chemistry ◽

10.1021/j100029a019 ◽

1995 ◽

Vol 99 (29) ◽

pp. 11417-11423 ◽

Cited By ~ 26

Author(s):

Attila Berces ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Exchange Correlation ◽

Iron Carbonyls ◽

Density Functional Methods ◽

Nickel Chromium ◽

Functional Methods

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ChemInform Abstract: Phenylnitrene: Energetics, Vibrational Frequencies, and Molecular Structures.

ChemInform ◽

10.1002/chin.199240103 ◽

2010 ◽

Vol 23 (40) ◽

pp. no-no

Author(s):

S.-J. KIM ◽

T. P. HAMILTON ◽

H. F. III SCHAEFER

Keyword(s):

Vibrational Frequencies ◽

Molecular Structures

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DENSITY FUNCTIONAL EFFICIENCY IN THE CALCULATIONS OF VIBRATIONAL FREQUENCIES AND MOLECULAR STRUCTURES OF b-DIKETONES

Журнал структурной химии ◽

10.15372/jsc20160108 ◽

2016 ◽

Vol 57 (1) ◽

Keyword(s):

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Efficiency

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Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04333-8 ◽

1995 ◽

Vol 357 (3) ◽

pp. 225-235 ◽

Cited By ~ 88

Author(s):

J.W. Finley ◽

P.J. Stephens

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functionals ◽

Functional Theory

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