Experimental study and Ab-initio calculations on the molecular structure, infrared and Raman spectral properties of dinitroimidazoles

Chemical Data Collections ◽

10.1016/j.cdc.2017.01.005 ◽

2017 ◽

Vol 9-10 ◽

pp. 11-23 ◽

Author(s):

P. Ravi

Keyword(s):

Molecular Structure ◽

Experimental Study ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectral Properties ◽

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ChemInform Abstract: The Molecular Structure and Conformational Behaviour of 2-Chloro-1,3- butadiene (Chloroprene) Studied by Gas-Phase Electron Diffraction and ab initio Calculations.

10.1002/chin.199123053 ◽

2010 ◽

Vol 22 (23) ◽

pp. no-no

Author(s):

G. GUNDERSEN ◽

H. G. THOMASSEN ◽

J. E. BOGGS ◽

C. PENG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction

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ChemInform Abstract: Molecular Structure and Conformation of Gaseous 3-Azetidinol as Determined by Electron Diffraction and ab initio Calculations.

10.1002/chin.199121051 ◽

2010 ◽

Vol 22 (21) ◽

pp. no-no

Author(s):

K. HAGEN ◽

H. V. VOLDEN ◽

U. ANTHONI ◽

C. CHRISTOPHERSEN ◽

M. GAJHEDE ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

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The Molecular Structure of ortho- and meta-Iodonitrobenzene in the Gaseous State as Determined by the Electron Diffraction Method. General Trends in the Bond Lengths and STO-3G* Ab Initio Calculations on Iodonitrobenzenes.

Acta Chemica Scandinavica ◽

10.3891/acta.chem.scand.46-0712 ◽

1992 ◽

Vol 46 ◽

pp. 712-719 ◽

Author(s):

S. Samdal ◽

L. V. Vilkov ◽

H. V. Volden ◽

Erik Högfeldt ◽

P. Spielbüchler ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Diffraction Method ◽

Gaseous State ◽

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Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a806289g ◽

1998 ◽

pp. 3685-3692 ◽

Author(s):

Paul T. Brain ◽

Helen E. Brown ◽

Anthony J. Downs ◽

Tim M. Greene ◽

Emma Johnsen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Single Crystal ◽

Ab Initio ◽

Gas Phase ◽

X Ray Diffraction ◽

X Ray ◽

Gas Phase Electron Diffraction

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3-chloro-1-butene: gas-phase molecular structure and conformations as determined by electron diffraction and by molecular mechanics and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87228-2 ◽

1984 ◽

Vol 118 (3-4) ◽

pp. 319-332 ◽

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

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A study of the asymmetry of ligands in bis(trichlorosilyl)tert-butylphosphine, PBut(SiCl3)2: molecular structure by gas-phase electron diffraction and ab initio calculations

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b204823j ◽

2002 ◽

pp. 3787 ◽

Author(s):

Sarah L. Hinchley ◽

Heather E. Robertson ◽

David W. H. Rankin ◽

Wolf-W. du Mont

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

The Asymmetry ◽

Gas Phase Electron Diffraction

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The molecular structure and the puckering potential function of 1,1-dichlorsilacyclobutane determined by gas electron diffraction and relaxation constraints from ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00426-2 ◽

1998 ◽

Vol 445 (1-3) ◽

pp. 207-227 ◽

Author(s):

Vladimir P. Novikov ◽

Svetlana A. Tarasenko ◽

Svein Samdal ◽

Lev V. Vilkov

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Function ◽

Gas Electron Diffraction

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ChemInform Abstract: Conformational Stability and Molecular Structure of Dimethyl( methylthio)phosphine from Electron Diffraction Studies and ab initio Calculations.

10.1002/chin.199233049 ◽

2010 ◽

Vol 23 (33) ◽

pp. no-no

Author(s):

J. R. DURIG ◽

D. A. BARRON ◽

J. F. SULLIVAN ◽

D. G. ANDERSON ◽

S. CRADOCK ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Conformational Stability

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The influence of the substituent at the nitrogen atom on the molecular structure of pyrazoles: a crystallographic statistical survey versus ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(93)07935-p ◽

1994 ◽

Vol 319 ◽

pp. 231-260 ◽

Author(s):

Antonio L. Llamas-Saiz ◽

Concepción Foces-Foces ◽

Jose Elguero

Keyword(s):

Molecular Structure ◽

Nitrogen Atom ◽

Ab Initio Calculations ◽

Ab Initio ◽

Statistical Survey

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Molecular structure of CH(GeBr 3 ) 3 determined by gas electron diffraction and ab initio calculations: steric congestion in tri- and tetra-germylmethanes

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00208-2 ◽

1999 ◽

Vol 509 (1-3) ◽

pp. 29-34 ◽

Author(s):

A. Haaland ◽

D.J. Shorokhov ◽

H.V. Volden ◽

J. McMurran ◽

J. Kouvetakis

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Electron Diffraction

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