Molecular Structures and Vibrational Frequencies

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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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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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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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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Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Journal of Spectroscopy ◽

10.1155/2013/369342 ◽

2013 ◽

Vol 2013 ◽

pp. 1-10 ◽

Cited By ~ 2

Author(s):

Mustafa Karakaya ◽

Fatih Ucun ◽

Ahmet Tokatlı

Keyword(s):

Density Functional Theory ◽

Ground State ◽

Density Functional ◽

Atomic Orbital ◽

Nbo Analysis ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Basis Set ◽

Functional Theory ◽

B3lyp Method

The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO)1H and13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) basis set. The comparison of the experimental and calculated infrared (IR), Raman, and nuclear magnetic resonance (NMR) spectra has indicated that the experimental spectra are formed from the superposition of the spectra of two lowest energy conformers of the compound. So, it was concluded that the compound simultaneously exists in two optimized conformers in the ground state. Also the natural bond orbital (NBO) analysis has supported the simultaneous exiting of two conformers in the ground state. The calculated optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies for both the lowest energy conformers were seen to be in a well agreement with the corresponding experimental data.

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