Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Aysen E. Ozel; Serda Kecel; Sevim Akyuz

doi:10.1016/j.vibspec.2006.05.016

Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2006.05.016 ◽

2006 ◽

Vol 42 (2) ◽

pp. 325-332 ◽

Cited By ~ 11

Author(s):

Aysen E. Ozel ◽

Serda Kecel ◽

Sevim Akyuz

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Assignment ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree–Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.002 ◽

2016 ◽

Vol 152 ◽

pp. 525-529 ◽

Cited By ~ 6

Author(s):

Hasan Tanak ◽

Mehmet Toy

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Assignment ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.12.008 ◽

2008 ◽

Vol 71 (1) ◽

pp. 169-174 ◽

Cited By ~ 10

Author(s):

Erdoğan Tarcan ◽

Özgü Altındağ ◽

Davut Avcı ◽

Yusuf Atalay

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Assignment ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.01.037 ◽

2008 ◽

Vol 71 (3) ◽

pp. 760-765 ◽

Cited By ~ 7

Author(s):

Yusuf Atalay ◽

Davut Avcı ◽

Adil Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Chemical Shift ◽

Ab Initio ◽

Density Functional ◽

Chemical Shift Assignments ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.022 ◽

2010 ◽

Vol 980 (1-3) ◽

pp. 230-244 ◽

Cited By ~ 25

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Erol Taşal ◽

Cemil Öğretir

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Functional Theory ◽

Hartree Fock

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Molecular structure and vibrational spectra of 4-tert-butylpyridine by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.136 ◽

2003 ◽

Vol 663 (1-3) ◽

pp. 127-134 ◽

Cited By ~ 3

Author(s):

M Kurt ◽

M Yurdakul ◽

Ş Yurdakul

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 4,4′-diaminooctafluorobiphenyl

Journal of Molecular Structure ◽

10.1016/j.molstruc.2008.03.031 ◽

2008 ◽

Vol 891 (1-3) ◽

pp. 151-156 ◽

Cited By ~ 2

Author(s):

Cemal Parlak ◽

Özgür Alver ◽

Özge Bağlayan ◽

Mustafa Şenyel

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-O-methylhydroxylamin by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.02.080 ◽

2005 ◽

Vol 730 (1-3) ◽

pp. 105-109 ◽

Cited By ~ 1

Author(s):

Y. Atalay ◽

D. Avcı ◽

A. Başoğlu ◽

A. Öztürk

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.07.078 ◽

2006 ◽

Vol 64 (3) ◽

pp. 549-554

Author(s):

Y. Atalay ◽

F. Ucun ◽

D. Avcı ◽

A. Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Molecular structure, IR and NMR spectra of 2,6 distyrylpyridine by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.04.022 ◽

2008 ◽

Vol 69 (2) ◽

pp. 460-466 ◽

Cited By ~ 16

Author(s):

Y. Atalay ◽

A. Başoğlu ◽

D. Avcı

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Nmr Spectra ◽

Functional Theory ◽

Ir And Nmr Spectra ◽

Hartree Fock

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Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.05.026 ◽

2009 ◽

Vol 74 (1) ◽

pp. 168-173 ◽

Cited By ~ 17

Author(s):

Xiao-Hong Li ◽

Zheng-Xin Tang ◽

Xian-Zhou Zhang

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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