Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne

The Journal of Physical Chemistry ◽

10.1021/jp9515693 ◽

1996 ◽

Vol 100 (9) ◽

pp. 3430-3434 ◽

Author(s):

Ruifeng Liu ◽

Dennis R. Tate ◽

Jeffrey A. Clark ◽

Paula R. Moody ◽

Alex S. Van Buren ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 2. Molecular Structures and Vibrational Spectra of Dinuclear Tetracarboxylate Compounds of Molybdenum and Rhodium

Journal of the American Chemical Society ◽

10.1021/ja9738236 ◽

1998 ◽

Vol 120 (14) ◽

pp. 3387-3397 ◽

Author(s):

F. Albert Cotton ◽

Xuejun Feng

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Compounds ◽

Metal Metal ◽

Download Full-text

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 ◽

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 ◽

Download Full-text

ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

Langmuir ◽

10.1021/la303111a ◽

2012 ◽

Vol 28 (41) ◽

pp. 14573-14587 ◽

Author(s):

James D. Kubicki ◽

Kristian W. Paul ◽

Lara Kabalan ◽

Qing Zhu ◽

Michael K. Mrozik ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of succinimide and N-bromosuccinimide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.02.052 ◽

2005 ◽

Vol 62 (4-5) ◽

pp. 931-939 ◽

Author(s):

V. Krishnakumar ◽

R. John Xavier ◽

T. Chithambarathanu

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Vibrational Modes ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Molecular Structures and Vibrational Spectra of Roesky’s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory

Pakistan Journal of Chemistry ◽

10.15228/2011.v01.i02.p01 ◽

2011 ◽

Vol 1 (2) ◽

pp. 48-59

Author(s):

L. Rhyman ◽

P. Ramasami

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Functional Theory

Download Full-text

Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.063 ◽

2008 ◽

Vol 70 (5) ◽

pp. 991-996 ◽

Author(s):

V. Krishnakumar ◽

N. Prabavathi ◽

S. Muthunatesan

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Vibrational Modes ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

ChemInform Abstract: Molecular Structure and Vibrational Spectra of 9-Fluorenone Density Functional Theory Study.

10.1002/chin.199713014 ◽

2010 ◽

Vol 28 (13) ◽

pp. no-no

Author(s):

S. Y. LEE ◽

B. H. BOO

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A density functional theory study of the vibrational spectra of aluminate sodalite, |M8X2|[Al12O24]-SOD (M=Ca, Cd, Sr; X=CrO4, MoO4, S, SO4, Se, SeO3, Te, TeO3)

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2020.110466 ◽

2020 ◽

Vol 309 ◽

pp. 110466

Author(s):

Amir Mehdi Mofrad ◽

Karl D. Hammond

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density functional theory study of the substituent effect on the structure, conformation and vibrational spectra in halosubstituted anilines

RSC Advances ◽

10.1039/c6ra11908e ◽

2016 ◽

Vol 6 (72) ◽

pp. 67794-67804 ◽

Author(s):

Kabiru Haruna ◽

Asem A. Alenaizan ◽

Abdulaziz A. Al-Saadi

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Substituent Effect ◽

Density Functional ◽

Spectroscopic Properties ◽

Dft Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

A comparative density functional theory (DFT) study exploring the structural and spectroscopic properties of the complete set of halosubstituted anilines with the halogens being F, Cl and Br was carried out.

Download Full-text

Structures and Vibrational Spectra of SOnp– Sulfur Oxides, MSOn– Anions, and MSOn, M2SOn Salts in the Gas phase (n = 1–3; p = 0–2; M = Li, Na, K). A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp307322j ◽

2012 ◽

Vol 116 (41) ◽

pp. 10229-10248 ◽

Author(s):

Pablo J. Bruna ◽

Friedrich Grein

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Vibrational Spectra ◽

Density Functional ◽

Sulfur Oxides ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text