Structural and electronic properties of 3-[2-(3, 4-dimethoxy phenyl)-ethyl]-2-methyl-3H-quinazoline-4-one: experimental (X-ray crystal structure) and theoretical (quantum chemical calculations) approach

2020 ◽  
Vol 708 (1) ◽  
pp. 98-120
Author(s):  
Sahaj A. Gandhi ◽  
Rajeshkumar D. Modh ◽  
Urmila H. Patel ◽  
Bharatkumar D. Patel ◽  
Kishor H. Chikhalia ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray ◽  
Structural And Electronic Properties

Molecular and Crystal Structure of Chlorido[2-(N,N,N',N'- tetramethylamidinio)ethynido]silver

2013 ◽  
Vol 68 (5-6) ◽  
pp. 687-692
Author(s):  
Werner Weingärtner ◽  
Gerhard Maas
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Diffraction Analysis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Silver Complex ◽  
State Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Lengths

The solid-state structure of chlorido[2-(N,N,N',N'-tetramethylamidinio)ethynido]silver (3), obtained by C(sp)-metalation of N,N,N',N'-tetramethyl-propiolamidinium chloride with silver(I) oxide, has been determined by X-ray diffraction analysis. A comparison of bond lengths in the propiolamidinium moiety with those of the two genuine propiolamidinium salts 4 and 5, as well as with data for the isolated N,N,N',N'-tetramethyl-propiolamidinium cation obtained by quantum-chemical calculations, has been made. It can be concluded that complex 3 is better described as a (tetramethylamidinio) ethynyl than as a 3,3-bis(dimethylamino)allenylidene silver complex

Multiply Borylated Arenes: X-ray Crystal Structure Analyses and Quantum Chemical Calculations

2004 ◽  
Vol 630 (6) ◽  
pp. 904-913 ◽  
Author(s):  
Monika C. Haberecht ◽  
Julia B. Heilmann ◽  
Alireza Haghiri ◽  
Michael Bolte ◽  
Jan W. Bats ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
X Ray
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