The influence of crystal packing effects upon the molecular structures of Ph3Sn(CH2)nSnPh3, n = 1 to 8, as determined by X-ray crystallography and DFT molecular orbital calculations. Supramolecular aggregation patterns sustained by C–H⋯π interactions

CrystEngComm ◽  
2009 ◽  
Vol 11 (7) ◽  
pp. 1362 ◽  
Author(s):  
Ryan P. A. Bettens ◽  
Dainis Dakternieks ◽  
Andrew Duthie ◽  
Fong Sheen Kuan ◽  
Edward R. T. Tiekink
Keyword(s):  
Molecular Orbital ◽  
Crystal Packing ◽  
Molecular Structures ◽  
Molecular Orbital Calculations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Crystal Packing Effects ◽  
Dft Molecular Orbital Calculations ◽  
Supramolecular Aggregation ◽  
Packing Effects

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

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.

Steric and crystal-packing effects on the molecular structures of dimetal(II) tetrakis(2-oxypyridine) complexes

1983 ◽  
Vol 22 (17) ◽  
pp. 2466-2468 ◽  
Author(s):  
William Clegg ◽  
C. David Garner ◽  
Lalarukah Akhter ◽  
M. Hassan Al-Samman
Keyword(s):  
Crystal Packing ◽  
Molecular Structures ◽  
Crystal Packing Effects ◽  
Packing Effects

Dipolar Cycloaddition Reactions of Nitrilimines

1998 ◽  
Vol 51 (6) ◽  
pp. 499 ◽  
Author(s):  
James B. F. Dunstan ◽  
Gordon M. Elsey ◽  
Richard A. Russell ◽  
G. Paul Savage ◽  
Gregory W. Simpson ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Dipolar Cycloaddition ◽  
Molecular Orbital Calculations ◽  
Cycloaddition Reactions ◽  
X Ray ◽  
X Ray Crystallography ◽  
Complex Rearrangement ◽  
Semiempirical Molecular Orbital

A series of γ-substituted α-methylidene-γ-butyrolactone derivatives underwent regiospecific 1,3-dipolar cycloaddition with N-methyl-C-phenylnitrilimine. These reactions proceeded regiospecifically and with high diastereoselectivity, generally favouring the anti diastereomer as determined by n.m.r. spectroscopy and semiempirical molecular orbital calculations. The assignment for one product was confirmed by X-ray crystallography. N-Methyl-C-phenylnitrilimine underwent regiospecific cycloaddition with a range of C=S-containing dipolarophiles. Substituted thioureas were generally unreactive as dipolarophiles, while 5-thio-substituted 1,3,4-thiadiazole-2(3H)-thiones underwent ready reaction to produce, rather than the expected cycloadducts, complex rearrangement products. The structure of one of these unusual products has been confirmed by X-ray crystallography. A series of disubstituted nitrilimines underwent regiospecific cycloaddition with thiobenzophenone; the structures of the products were confirmed by X-ray crystallography.

Synthesis, structural characterization and catalytic activity of chlororuthenium(II) complexes with substituted Schiff base/phosphine ancillary ligands

2020 ◽  
Vol 75 (9-10) ◽  
pp. 851-857
Author(s):  
Chong Chen ◽  
Fule Wu ◽  
Jiao Ji ◽  
Ai-Quan Jia ◽  
Qian-Feng Zhang
Keyword(s):  
Schiff Base ◽  
Catalytic Activity ◽  
Structural Characterization ◽  
Room Temperature ◽  
Molecular Structures ◽  
Cationic Complex ◽  
Neutral Complex ◽  
Ancillary Ligands ◽  
X Ray ◽  
X Ray Crystallography

AbstractTreatment of [(η6-p-cymene)RuCl2]2 with one equivalent of chlorodiphenylphosphine in tetrahydrofuran at reflux afforded a neutral complex [(η6-p-cymene)RuCl2(κ1-P-PPh2OH)] (1). Similarly, the reaction of [Ru(bpy)2Cl2·2H2O] (bpy = 2,2′-bipyridine) and chlorodiphenylphosphine in methanol gave a cationic complex [Ru(bpy)2Cl(κ1-P-PPh2OCH3)](PF6) (2), while treatment of [RuCl2(PPh3)3] with [2-(C5H4N)CH=N(CH2)2N(CH3)2] (L1) in tetrahydrofuran at room temperature afforded a ruthenium(II) complex [Ru(PPh3)Cl2(κ3-N,N,N-L1)] (3). Interaction of the chloro-bridged complex [Ru(CO)2Cl2]n with one equivalent of [Ph2P(o-C6H4)CH=N(CH2)2N(CH3)2] (L2) led to the isolation of [Ru(CO)Cl2(κ3-P,N,N-L2)] (4). The molecular structures of the ruthenium(II) complexes 1–4 have been determined by single-crystal X-ray crystallography. The properties of the ruthenium(II) complex 4 as a hydrogenation catalyst for acetophenone were also tested.

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