Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations

Markus Reiher; Georg Brehm; Siegfried Schneider

doi:10.1021/jp0366116

Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0366116 ◽

2004 ◽

Vol 108 (5) ◽

pp. 734-742 ◽

Cited By ~ 57

Author(s):

Markus Reiher ◽

Georg Brehm ◽

Siegfried Schneider

Keyword(s):

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Raman Intensities

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Density Functional Calculations of the Pseudorotational Flexibility and Vibrational Spectra of Tetrahydrofuran, Ribose and Deoxyribose

Spectroscopy of Biological Molecules: Modern Trends ◽

10.1007/978-94-011-5622-6_239 ◽

1997 ◽

pp. 529-530

Author(s):

M. Štrajbl ◽

V. Baumruk ◽

J. Florián ◽

J. Štěpanek

Keyword(s):

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional

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Ground State Properties of the Nucleic Acid Constituents Studied by Density Functional Calculations. 2. Comparison between Calculated and Experimental Vibrational Spectra of Uridine and Cytidine

The Journal of Physical Chemistry B ◽

10.1021/jp9921147 ◽

1999 ◽

Vol 103 (49) ◽

pp. 10934-10944 ◽

Cited By ~ 50

Author(s):

Nicolas Leulliot ◽

Mahmoud Ghomi ◽

Hervé Jobic ◽

Othman Bouloussa ◽

Vladimir Baumruk ◽

...

Keyword(s):

Nucleic Acid ◽

Vibrational Spectra ◽

Ground State ◽

Density Functional Calculations ◽

Density Functional ◽

Ground State Properties

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Molecular structure, electronic structure and vibrational spectra of metal-free, N,N′-dideuterio, and magnesium tetrakis(thiadiazole)porphyrazines: Density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.08.029 ◽

2005 ◽

Vol 755 (1-3) ◽

pp. 179-186 ◽

Cited By ~ 8

Author(s):

Xianxi Zhang ◽

Zhongqiang Liu ◽

Ning Sheng ◽

Jianzhuang Jiang

Keyword(s):

Molecular Structure ◽

Electronic Structure ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Free

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Vibrational spectra and conformations of 1,4-cyclohexadiene and its oxygen analogues: ab initio and density functional calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(98)00391-3 ◽

1998 ◽

Vol 470 (3) ◽

pp. 265-275 ◽

Cited By ~ 7

Author(s):

Seongho Moon ◽

Younghi Kwon ◽

Jaebum Choo

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional

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Molecular and electronic structures as well as vibrational spectra assignment of biphenyl, 2,2′- and 4,4′-dichlorobiphenyl from density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.01.025 ◽

2006 ◽

Vol 763 (1-3) ◽

pp. 67-73 ◽

Cited By ~ 8

Author(s):

Xianxi Zhang ◽

Rimo Xi ◽

Jinting Liu ◽

Jianzhuang Jiang ◽

Ge Wang ◽

...

Keyword(s):

Vibrational Spectra ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional

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Vibrational analyses of the tetrathiosquarate ion based on ab initio molecular orbital and density functional calculations: Effect of the Jahn-Teller distortion in the excited electronic state on Raman intensities

Chemical Physics ◽

10.1016/s0301-0104(97)00002-5 ◽

1997 ◽

Vol 216 (1-2) ◽

pp. 67-79 ◽

Cited By ~ 9

Author(s):

Hajime Torii ◽

Mitsuo Tasumi ◽

Ian M. Bell ◽

Robin J.H. Clark

Keyword(s):

Ab Initio ◽

Electronic State ◽

Molecular Orbital ◽

Density Functional Calculations ◽

Density Functional ◽

Excited Electronic State ◽

Teller Distortion ◽

Jahn Teller ◽

Raman Intensities ◽

Jahn Teller Distortion

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Isotope effects on the vibrational spectra of the Fe(Phen)2(NCS)2 spin-crossover complex studied by density functional calculations

Comptes Rendus Chimie ◽

10.1016/j.crci.2004.11.032 ◽

2005 ◽

Vol 8 (8) ◽

pp. 1317-1325 ◽

Cited By ~ 16

Author(s):

Villő K. Pálfi ◽

Thomas Guillon ◽

Hauke Paulsen ◽

Gábor Molnár ◽

Azzedine Bousseksou

Keyword(s):

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Spin Crossover ◽

Isotope Effects

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Vibrational Spectra and Density Functional Calculations of Bridged [14]Annulenes with an Anthracene Perimeter

The Journal of Physical Chemistry A ◽

10.1021/jp020221m ◽

2002 ◽

Vol 106 (28) ◽

pp. 6554-6562 ◽

Cited By ~ 3

Author(s):

Laura Moroni ◽

Cristina Gellini ◽

Pier Remigio Salvi ◽

Chung-Jing Liu ◽

Emanuel Vogel

Keyword(s):

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional

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Correlated ab initio and density functional calculations on small model molecules for the unit cell of polyparaphenylene in its aromatic and quinoidal forms: equilibrium geometries and vibrational spectra

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00386-x ◽

2002 ◽

Vol 618 (1-2) ◽

pp. 65-84 ◽

Cited By ~ 11

Author(s):

Wolfgang Förner ◽

Wolfram Utz

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Unit Cell ◽

Small Model ◽

Equilibrium Geometries

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Vibrational Spectra (FT-IR, FT-Raman and NMR) of 1, 5-Difluoro-2,4-dinitrobenzene based on Density Functional Calculations

International Journal of Science and Research (IJSR) ◽

10.21275/art20164348 ◽

2017 ◽

Vol 6 (1) ◽

pp. 1683-1692

Keyword(s):

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Ft Ir ◽

Ft Raman

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