DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione

Arabian Journal for Science and Engineering ◽

10.1007/s13369-011-0059-3 ◽

2011 ◽

Vol 36 (4) ◽

pp. 607-620 ◽

Author(s):

Davut Avcı ◽

Yusuf Atalay ◽

Hüseyin Cömert ◽

Muharrem Dinçer

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Dft Calculations ◽

Chemical Shift Assignments

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Molecular structure and vibrational and chemical shift assignments of 3′-chloro-4-dimethylamino azobenzene by DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.003 ◽

2016 ◽

Vol 152 ◽

pp. 530-536 ◽

Author(s):

Mehmet Toy ◽

Hasan Tanak

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Dft Calculations ◽

Chemical Shift Assignments

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ChemInform Abstract: Molecular Structure and13C Chemical Shift Assignments of l0-(2′-Pyridyl)pyrido- [3,2-b][ 1,4]benzothiazine Using l0-Phenylpyrido[3,2-b][ l ,4]benzothiazine as the Model Compound.

Chemischer Informationsdienst ◽

10.1002/chin.198603065 ◽

1986 ◽

Vol 17 (3) ◽

Author(s):

M. V. JAVANOVIC ◽

E. R. BIEHL ◽

P. DE MEESTER ◽

S. S. C. CHU

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Model Compound ◽

Chemical Shift Assignments

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Molecular structure and vibrational and chemical shift assignments of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.01.020 ◽

2009 ◽

Vol 73 (1) ◽

pp. 212-217 ◽

Author(s):

Davut Avcı ◽

Yusuf Atalay ◽

Mehmet Şekerci ◽

Muharrem Dinçer

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

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 ◽

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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Molecular structure and vibrational and chemical shift assignments of (4R)-5-eno-4,7-epidioxy-3,7-O-methyl-1,2-O-(S)-trichloroethylidene-5,6,8-trideoxy-α-D-threo-1,4-furano-4,7-diulo-octose by DFT and ab initio HF calculations

Journal of Structural Chemistry ◽

10.1134/s0022476615050108 ◽

2015 ◽

Vol 56 (5) ◽

pp. 887-899

Author(s):

T. Karakurt ◽

M. Dinçer ◽

F. Çetin

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

Hf Calculations

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Determination of structure and13C chemical shift assignments of the nitration products of 2-chloro-10-methylphenothiazine. X-Ray molecular structure of 2-chloro-7-nitro-10-methylphenothiazine 5-oxide

Journal of Heterocyclic Chemistry ◽

10.1002/jhet.5570230330 ◽

1986 ◽

Vol 23 (3) ◽

pp. 801-807 ◽

Author(s):

Misa V. Jovanovic ◽

Edward R. Biehl ◽

Patrice De Meester ◽

Shirley S. C. Chu

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Chemical Shift Assignments ◽

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Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.05.006 ◽

2010 ◽

Vol 77 (1) ◽

pp. 189-198 ◽

Author(s):

Tuncay Karakurt ◽

Muharrem Dinçer ◽

Ahmet Çetin ◽

Memet Şekerci

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Vibrational Bands ◽

Ab Initio Hf ◽

Hf Calculations

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Molecular structure and vibrational bands and 13C chemical shift assignments of both enmein-type diterpenoids by DFT study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.010 ◽

2014 ◽

Vol 117 ◽

pp. 449-458 ◽

Author(s):

Tao Wang ◽

Yi fang Wu ◽

Xue liang Wang

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Dft Study ◽

Chemical Shift Assignments ◽

Vibrational Bands ◽

13C Chemical Shift

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Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one by DFT and ab initio HF calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.11.002 ◽

2011 ◽

Vol 985 (2-3) ◽

pp. 251-260 ◽

Author(s):

Sibel Demir ◽

Muharrem Dinçer ◽

Emine Şahan ◽

Elif Korkusuz ◽

İsmail Yıldırım

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Assignments ◽

Ab Initio Hf ◽

Hf Calculations

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Molecular structure and13C chemical shift assignments of 10-(2′-pyridyl)pyrido[3,2-b][1,4]benzothiazine using 10-phenylpyrido[3,2-b][1,4]benzothiazine as the model compound

Journal of Heterocyclic Chemistry ◽

10.1002/jhet.5570220333 ◽

1985 ◽

Vol 22 (3) ◽

pp. 777-783 ◽

Author(s):

Misa V. Jovanovic ◽

Edward R. Biehl ◽

Patrice de Meester ◽

Shirley S. C. Chu

Keyword(s):

Molecular Structure ◽

Chemical Shift ◽

Model Compound ◽

Chemical Shift Assignments

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