Crystal and Molecular Structure of Pyrrole-2-carboxylic Acid; π-Electron Delocalization of Its Dimers−DFT and MP2 Calculations

2004 ◽  
Vol 108 (27) ◽  
pp. 5815-5822 ◽  
Author(s):  
Sławomir J. Grabowski ◽  
Alina T. Dubis ◽  
Dariusz Martynowski ◽  
Marek Główka ◽  
Marcin Palusiak ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Crystal And Molecular Structure ◽  
Electron Delocalization ◽  
Mp2 Calculations ◽  
Dft And Mp2 Calculations

Crystal and molecular structure of 2,2-dimethyl-1,3-dichloro-4-trichloromethylcyclobutane-4-carboxylic acid and its nitrile

2000 ◽  
Vol 41 (1) ◽  
pp. 166-170 ◽  
Author(s):  
A. A. Karapetyan ◽  
A. R. Mikaelyan ◽  
A. M. Grigoryan ◽  
Sh. O. Badanyan
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Crystal And Molecular Structure

The crystal and molecular structure of N-tert-butoxycarbonyl-l-azetidine-2-carboxylic acid

1992 ◽  
Vol 199 (1-2) ◽  
pp. 149-155 ◽  
Author(s):  
V. Nastopoulos ◽  
M. Gikas ◽  
J. Matsoukas ◽  
O. Dideberg
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Crystal And Molecular Structure

Crystal and molecular structure of 3-trichloromethyl-4-chloro-5-isopropoxyisothiazole and 4,5-dichloroisothiazole-3-carboxylic acid

1992 ◽  
Vol 28 (3) ◽  
pp. 336-339 ◽  
Author(s):  
A. I. Verenich ◽  
A. A. Govorova ◽  
N. M. Galitskii ◽  
V. I. Potkin ◽  
R. V. Kaberdin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Crystal And Molecular Structure

The crystal and molecular structure of chlorotriphenyl(isoquinolinium-1-carboxylato)tin(IV)

1995 ◽  
Vol 73 (9) ◽  
pp. 1436-1443 ◽  
Author(s):  
Frank E. Smith ◽  
Lian Ee Khoo ◽  
Lian Sai Chia ◽  
Rosemary C. Hynes
Keyword(s):  
Molecular Structure ◽  
Carboxylic Acid ◽  
Chlorine Atom ◽  
Fungicidal Activity ◽  
Crystal And Molecular Structure ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Dimensions ◽  
Triphenyltin Chloride

The synthesis and crystal structure of the 1:1 complex formed between triphenyltin chloride and isoquinoline-1-carboxylic acid ([Ph3SnCl:C10H7NO2]) is described. The tin(IV) atom is found to be five coordinate, being bound to three phenyl groups, the chlorine atom, and an oxygen from isoquinoline-1-carboxylic acid. The geometry around the tin atom is that of a trigonal bipyramid, with the three phenyl groups occupying the equatorial positions, and the apical sites taken by the chlorine atom and a carboxyl oxygen from the isoquinoline-1-carboxylic acid. The crystals are triclinic, space group [Formula: see text] with a = 17.932(12) Å, b = 17.935(15) Å, c = 18.686(12) Å, α = 63.16(5)°, β = 81.70(6)°, γ = 68.45(6)°, V = 4986(6)(10) Å3Z = 8, and Dcalc = 1.486 Mg m−3 The final residual is RF = 0.050, on 8375 reflections with Inet > 2.5σ(Inet). Two of the cell dimensions are equivalent and there are four molecular units in the unit cell, so precautions are described for ensuring that correct space-group determination had been made and that some concealed symmetry in the final structure had not been overlooked. Keywords: triorganotin, complex, isoquinoline-1-carboxylic acid, fungicidal activity.

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