Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations

2015 ◽  
Vol 119 (32) ◽  
pp. 8714-8723
Author(s):  
Alessandro Rodrigues ◽  
Paulo R. Olivato ◽  
Julio Zukerman-Schpector ◽  
Stella H. Maganhi ◽  
Adriana K. C. A. Reis ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Structures ◽  
Molecular Orbital Calculations ◽  
X Ray ◽  
Dft Molecular Orbital Calculations

Crystal and molecular structures of three 2-sulphur-substituted cyclohexanones studied by X-ray crystallography and by ab initio molecular orbital calculations

2009 ◽  
Vol 224 (10) ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Elisangela Vinhato ◽  
Paulo R. Olivato ◽  
Alessandro Rodrigues ◽  
Maurizio Dal Colle ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Structures ◽  
Molecular Orbital Calculations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Crystal And Molecular Structures

Comparative X-ray Diffraction Studies and Molecular Orbital Calculations on Diazinium Dicyanomethylides

2001 ◽  
Vol 13 (1) ◽  
pp. 93-102 ◽  
Author(s):  
Kiyoshi Matsumoto ◽  
Takane Uchida ◽  
Mituso Toda ◽  
Naoto Hayashi ◽  
Yukio Ikemi ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
X Ray Diffraction ◽  
X Ray

On the structure of bis(9-fluorenyl)dimethylsilane: a sterically crowded molecule with relatively low barriers of rotations around the Si−C(fluorenyl) bonds X-ray diffraction analysis and AM1 molecular orbital calculations

1997 ◽  
Vol 545-546 ◽  
pp. 1-8 ◽  
Author(s):  
Luminita Silaghi-Dumitrescu ◽  
Ionel Haiduc ◽  
Raymundo Cea-Olivares ◽  
Ioan Silaghi-Dumitrescu ◽  
Jean Escudié ◽  
...  
Keyword(s):  
Diffraction Analysis ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
X Ray Diffraction ◽  
X Ray

Structure and reactivity of o-phthalaldehyde by X-ray, microwave, and molecular orbital calculations

2003 ◽  
Vol 645 (2-3) ◽  
pp. 249-258 ◽  
Author(s):  
G. David Mendenhall ◽  
Rudy L. Luck ◽  
Robert K. Bohn ◽  
Henry J. Castejon
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
X Ray

DFT molecular orbital calculations of initial step in decomposition pathways of TNAZ and some of its derivatives with –F, –CN and –OCH3 groups

2011 ◽  
Vol 964 (1-3) ◽  
pp. 262-268 ◽  
Author(s):  
Mohsen Oftadeh ◽  
Masoud Hamadanian Khozani ◽  
Mahshid Radhoosh ◽  
Mohammad Hossein Keshavarz
Keyword(s):  
Molecular Orbital ◽  
Initial Step ◽  
Molecular Orbital Calculations ◽  
Dft Molecular Orbital Calculations

Conformational analysis of picrotoxinin by N.M.R., X-ray crystallography, and molecular orbital and classical potential-energy calculations

1983 ◽  
Vol 36 (11) ◽  
pp. 2219 ◽  
Author(s):  
PR Andrews ◽  
RTC Brownlee ◽  
MF Mackay ◽  
DB Poulton ◽  
M Sadek ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Active Form ◽  
Energy Difference ◽  
Biologically Active ◽  
Molecular Orbital Calculations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Potential Energy Calculations ◽  
Classical Potential ◽  
Low Energy Conformations

The conformation of the potent convulsant drug picrotoxinin has been studied by proton n.m.r., X-ray crystallography, molecular orbital calculations and classical calculations. The calculations reveal two alternative low-energy conformations, either of which is consistent with the n.m.r. data, and one of which is also observed crystallographically. The energy difference is sufficiently small to suggest that either conformation may be the biologically active form.

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