Intermolecular Interactions in Solid-State Metalloporphyrins and Their Impacts on Crystal and Molecular Structures

2014 ◽  
Vol 53 (21) ◽  
pp. 11552-11562 ◽  
Author(s):  
Seth C. Hunter ◽  
Brenda A. Smith ◽  
Christina M. Hoffmann ◽  
Xiaoping Wang ◽  
Yu-Sheng Chen ◽  
...  
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Molecular Structures ◽  
Crystal And Molecular Structures

Experimental and computational structural study of two hindered aminoanthraquinones in crystals and solutions

2000 ◽  
Vol 215 (9) ◽  
Author(s):  
A.V. Yatsenko ◽  
K.A. Paseshnichenko ◽  
S.I. Popov
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Electronic Spectra ◽  
Molecular Structures ◽  
Amino Group ◽  
Single Crystal Diffraction ◽  
Molecular Conformations ◽  
X Ray ◽  
Crystal And Molecular Structures ◽  
Visible Spectra

The crystal and molecular structures of 2-methyl-1-methylamino-anthraquinone (I) and 1-methylphenylamino-anthraquinone (II) were studied by the X-ray single-crystal diffraction and the visible spectra of crystalline specimens and their solutions were recorded. The molecule I is closely planar, whereas in the molecule II the amino group is 58° rotated out of the plane of the anthraquinone skeleton. In both structures the molecules pack in stacks. The comparison of experimental and calculated (on the DFT and AM1 levels) molecular structures, together with the comparison of experimental and INDO/S-calculated electronic spectra, give the evidence that molecular conformations (especially for II) change upon transfer from the solid state to solutions, and the π-delocalisation throughout the whole molecule enhances in the solid state.

Crystal and molecular structures of 4-aryl-1,4-dihydropyrimidines: Novel calcium channel antagonists

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chandra Mohan ◽  
K. Ravikumar ◽  
M. M. Shetty ◽  
D. Velmurugan
Keyword(s):  
Solid State ◽  
Calcium Channel ◽  
Molecular Structures ◽  
Calcium Channel Antagonists ◽  
Crystal And Molecular Structures ◽  
Solid State Structures

AbstractThe solid-state structures of three calcium channel antagonists viz. 1,4-dihydro-6-methyl-5-N-methyl-carbamoyl-4-(3′,4′-dichlorophenyl)-2(3 H)-pyrimidinethione, C

Computational insights into the formation driving force of CL-20 based solvates and their desolvation process

CrystEngComm ◽  
2021 ◽  
Author(s):  
Kun Wang ◽  
Weihua Zhu
Keyword(s):  
Intermolecular Interactions ◽  
Driving Force ◽  
Molecular Structures ◽  
Detonation Performance ◽  
Crystal And Molecular Structures ◽  
Formation Driving

The crystal and molecular structures, intermolecular interactions, detonation performance, and desolvation process of pure γ-CL-20 and its solvates, namely CL-20/DMF (N,N-dimethylformamide), CL-20/DO (1,4-dioxane) and, CL-20/NMP (N-methyl-2-pyrrolidone), were comparatively studied by...

Solid-state dehydration of (o-hydroxyaryl)diphenylmethanols. Crystal and molecular structures of [1-(2-hydroxyphenyl)]diphenylmethanol and of [1-(2-hydroxynaphthyl)]diphenylmethanol

1980 ◽  
Vol 102 (14) ◽  
pp. 4659-4664 ◽  
Author(s):  
Terry W. Lewis ◽  
Eileen N. Duesler ◽  
Ruth B. Kress ◽  
David Y. Curtin ◽  
Iain C. Paul
Keyword(s):  
Solid State ◽  
Molecular Structures ◽  
Crystal And Molecular Structures
Sign in / Sign up

Export Citation Format

Share Document