Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins

Guntram Rauhut; Peter Pulay

doi:10.1021/ja00119a034

Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins

Journal of the American Chemical Society ◽

10.1021/ja00119a034 ◽

1995 ◽

Vol 117 (14) ◽

pp. 4167-4172 ◽

Cited By ~ 55

Author(s):

Guntram Rauhut ◽

Peter Pulay

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density-Functional Study of the Equilibrium Structures, Vibrational Spectra, and Energetics of CH3OBr and CH3BrO

The Journal of Physical Chemistry A ◽

10.1021/jp983216k ◽

1998 ◽

Vol 102 (48) ◽

pp. 9970-9974 ◽

Cited By ~ 9

Author(s):

Sujata Guha ◽

Joseph S. Francisco

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Equilibrium Structures

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ChemInform Abstract: Structure and Vibrational Spectra of the Azabenzenes. A Density Functional Study Including Exact Exchange Contributions.

ChemInform ◽

10.1002/chin.199633028 ◽

2010 ◽

Vol 27 (33) ◽

pp. no-no

Author(s):

J. M. L. MARTIN ◽

C. VAN ALSENOY

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Exact Exchange ◽

Abstract Structure

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A density-functional study of the atomic structures and vibrational spectra of NO/Pt(111)

Surface Science ◽

10.1016/s0039-6028(02)01658-8 ◽

2002 ◽

Vol 514 (1-3) ◽

pp. 394-403 ◽

Cited By ~ 58

Author(s):

H Aizawa ◽

Y Morikawa ◽

S Tsuneyuki ◽

K Fukutani ◽

T Ohno

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Atomic Structures

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Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin-A2

Journal of Raman Spectroscopy ◽

10.1002/jrs.2145 ◽

2009 ◽

Vol 40 (4) ◽

pp. 419-428 ◽

Cited By ~ 178

Author(s):

L. Padmaja ◽

C. Ravikumar ◽

D. Sajan ◽

I. Hubert Joe ◽

V. S. Jayakumar ◽

...

Keyword(s):

Charge Transfer ◽

Anticancer Drug ◽

Vibrational Spectra ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Functional Study ◽

Density Functional Study

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Vibrational spectra and density functional study of propylgermane

Journal of Molecular Structure ◽

10.1016/s0022-2860(02)00022-4 ◽

2002 ◽

Vol 610 (1-3) ◽

pp. 85-97 ◽

Cited By ~ 8

Author(s):

Keijiro Taga ◽

Shigetaka Hamada ◽

Hideto Fukui ◽

Hiroshi Yoshida ◽

Keiichi Ohno ◽

...

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density functional study on the structures and vibrational spectra of the radical cation and dication of α,α′-bis(aminomethyl)quaterthiophene

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00440-8 ◽

2000 ◽

Vol 521 (1-3) ◽

pp. 249-260 ◽

Cited By ~ 5

Author(s):

V Hernández ◽

J Casado ◽

J.T López Navarrete

Keyword(s):

Radical Cation ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Syntheses, Molecular Structures, and Vibrational Spectra of Chloropentacarbonylrhodium(III) and -iridium(III) Undecafluorodiantimonate(V), [Rh(CO)5Cl][Sb2F11]2and [Ir(CO)5Cl][Sb2F11]2: An Experimental and Density Functional Study

Inorganic Chemistry ◽

10.1021/ic9911926 ◽

2000 ◽

Vol 39 (9) ◽

pp. 1933-1942 ◽

Cited By ~ 6

Author(s):

Helge Willner ◽

Christian Bach ◽

Rudolf Wartchow ◽

Changqing Wang ◽

Steven J. Rettig ◽

...

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Functional Study ◽

Density Functional Study

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A novel complex of orotic acid (vitamin B13) with nickel, [Ni(HOr)(NH3)2(H2O)2]: Crystal structure, vibrational spectra and density functional study

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2009.09.003 ◽

2010 ◽

Vol 52 (1) ◽

pp. 1-9 ◽

Cited By ~ 10

Author(s):

Katarzyna Helios ◽

Adam Pietraszko ◽

Rafał Wysokiński ◽

Dennis P. Strommen ◽

Danuta Michalska

Keyword(s):

Crystal Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Orotic Acid ◽

Functional Study ◽

Density Functional Study ◽

Novel Complex

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Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00153-x ◽

1998 ◽

Vol 424 (3) ◽

pp. 225-235 ◽

Cited By ~ 28

Author(s):

Kazuhiko Furuya ◽

Hajime Torii ◽

Yukio Furukawa ◽

Mitsuo Tasumi

Keyword(s):

Vibrational Spectra ◽

Radical Anion ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Comparative Study of Molecular Docking, Structural, Electronic, Vibrational Spectra and Fukui Function Studies of Thiadiazole Containing Schiff Base – A Complete Density Functional Study

Polycyclic Aromatic Compounds ◽

10.1080/10406638.2020.1712440 ◽

2020 ◽

pp. 1-27

Author(s):

Anoop Kumar Pandey ◽

Vikas Baboo ◽

Vijay Narayan Mishra ◽

V. K. Singh ◽

Apoorva Dwivedi

Keyword(s):

Schiff Base ◽

Molecular Docking ◽

Comparative Study ◽

Vibrational Spectra ◽

Density Functional ◽

Fukui Function ◽

Functional Study ◽

Density Functional Study

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