Molecular Structure of a Monomeric, Base-Free Metal(I) Amide, TlN[Si(CH3)3]2, by Gas Electron Diffraction and by Density Functional Theory and ab Initio MP2 Calculations

Arne Haaland; Dmitry J. Shorokhov; Hans Vidar Volden; Karl Wilhelm Klinkhammer

doi:10.1021/ic981217l

Molecular Structure of a Monomeric, Base-Free Metal(I) Amide, TlN[Si(CH3)3]2, by Gas Electron Diffraction and by Density Functional Theory and ab Initio MP2 Calculations

Inorganic Chemistry ◽

10.1021/ic981217l ◽

1999 ◽

Vol 38 (6) ◽

pp. 1118-1120 ◽

Cited By ~ 7

Author(s):

Arne Haaland ◽

Dmitry J. Shorokhov ◽

Hans Vidar Volden ◽

Karl Wilhelm Klinkhammer

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Density Functional ◽

Gas Electron Diffraction ◽

Functional Theory ◽

Mp2 Calculations ◽

Free Metal

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N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

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Molecular structure of monomeric scandium trichloride by gas electron diffraction and density functional theory calculations on ScCl3 and Sc2Cl6 †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a803339k ◽

1998 ◽

pp. 2787-2792 ◽

Cited By ~ 14

Author(s):

Arne Haaland ◽

Kjell-Gunnar Martinsen ◽

Dmitry J. Shorokhov ◽

Georgiy V. Girichev ◽

Vasili I. Sokolov

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Gas Electron Diffraction ◽

Functional Theory

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Molecular structure and conformational composition of decamethyl-n-tetrasilane, Si4Me10, by gas electron diffraction and density functional theory calculations

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(99)00650-6 ◽

2000 ◽

Vol 597 (1-2) ◽

pp. 87-91 ◽

Cited By ~ 6

Author(s):

Alexander V Belyakov ◽

Arne Haaland ◽

Dmitry J Shorokhov ◽

Robert West

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Gas Electron Diffraction ◽

Conformational Composition ◽

Functional Theory

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The molecular structure of dicyclopentadienylzinc (zincocene) determined by gas electron diffraction and density functional theory calculations: η5,η5, η3,η3 or η5,η1 coordination of the ligand rings?

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(03)00770-8 ◽

2003 ◽

Vol 684 (1-2) ◽

pp. 351-358 ◽

Cited By ~ 16

Author(s):

Arne Haaland ◽

Svein Samdal ◽

Natalya V Tverdova ◽

Georgii V Girichev ◽

Nina I Giricheva ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Gas Electron Diffraction ◽

Functional Theory

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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 and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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Molecular structure, NMR and vibrational spectral analysis of 2,4-difluorophenol by ab initio HF and density functional theory

Journal of Raman Spectroscopy ◽

10.1002/jrs.2315 ◽

2009 ◽

Vol 40 (11) ◽

pp. 1657-1663 ◽

Cited By ~ 22

Author(s):

M. K. Subramanian ◽

P. M. Anbarasan ◽

S. Manimegalai

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Spectral Analysis ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Ab Initio Hf

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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 IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Cited By ~ 22

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Theory Versus

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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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