Coordination of Imidazoles by Cu(II) and Zn(II) as Studied by NMR Relaxometry, EPR, far-FTIR Vibrational Spectroscopy and Ab Initio Calculations: Effect of Methyl Substitution

2010 ◽  
Vol 114 (50) ◽  
pp. 13146-13153 ◽  
Author(s):  
Markus Andersson ◽  
Jesper Hedin ◽  
Patrik Johansson ◽  
Jonas Nordström ◽  
Magnus Nydén
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Methyl Substitution ◽  
Nmr Relaxometry

Structural and conformational analysis of N-chloro-N-ethylethanamine by gas electron diffraction, ab initio calculations and vibrational spectroscopy

1993 ◽  
Vol 291 (1) ◽  
pp. 11-22 ◽  
Author(s):  
Nobuhiko Kuze ◽  
Hiroshi Takeuchi ◽  
Toru Egawa ◽  
Shigehiro Konaka ◽  
Susan Q. Newton ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Conformational Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Gas Electron Diffraction

Gas-phase vibrational spectroscopy and ab initio calculations of Rb+(H2O)n and Rb+(H2O)nAr cluster ions

2009 ◽  
Vol 257 (2) ◽  
pp. 157-163 ◽  
Author(s):  
Amy L. Nicely ◽  
Dorothy J. Miller ◽  
James M. Lisy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Cluster Ions

C≡H ⋅s O Hydrogen Bonds in Small Ring Carbonyl Compounds: Vibrational Spectroscopy and Ab initio Calculations

2005 ◽  
Vol 16 (3) ◽  
pp. 287-293 ◽  
Author(s):  
Pedro D. Vaz ◽  
Paulo J. A. Ribeiro-Claro
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Carbonyl Compounds ◽  
Small Ring

Structural investigation of t-butylethylamine by gas electron diffraction, ab initio calculations and vibrational spectroscopy

1991 ◽  
Vol 244 ◽  
pp. 1-16 ◽  
Author(s):  
Shigehiro Konaka ◽  
Jun Hirose ◽  
Atsuhiko Suwa ◽  
Hiroshi Takeuchi ◽  
Toru Egawa ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Structural Investigation ◽  
Gas Electron Diffraction

Conformational studies of aminomethylene-malonic acid dimethylester and its N-methyl derivatives using vibrational spectroscopy, X-ray analysis and ab initio calculations

2009 ◽  
Vol 924-926 ◽  
pp. 54-61 ◽  
Author(s):  
M. Gróf ◽  
A. Gatial ◽  
P. Matějka ◽  
J. Kožíšek ◽  
V. Milata ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Malonic Acid ◽  
Conformational Studies ◽  
X Ray ◽  
Methyl Derivatives

scholarly journals C−H···O Bonded Dimers in Liquid 4-Methoxybenzaldehyde:  A Study by NMR, Vibrational Spectroscopy, and ab Initio Calculations

1999 ◽  
Vol 103 (43) ◽  
pp. 8672-8677 ◽  
Author(s):  
N. Karger ◽  
A. M. Amorim da Costa ◽  
Paulo J. A. Ribeiro-Claro
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy

Structural Changes upon Reduction of Dipyrido[2,3-a:3‘,2‘-c]phenazine Probed by Vibrational Spectroscopy, ab Initio Calculations, and Deuteration Studies

2004 ◽  
Vol 43 (9) ◽  
pp. 2876-2887 ◽  
Author(s):  
Sarah L. Howell ◽  
Benjamin J. Matthewson ◽  
Matthew I. J. Polson ◽  
Anthony K. Burrell ◽  
Keith C. Gordon
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Structural Changes
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