Crystal, Molecular, Electronic Structures and Spectroscopic Characteristics of N-Hydroxyamide of 3-[3,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-1-Iden]-2-Oxopropanoic Acid

2019 ◽  
Vol 60 (9) ◽  
pp. 1396-1406
Author(s):  
V. V. Davydov ◽  
E. I. Polyakova ◽  
M. A. Ryabov ◽  
A. G. Mikhailovskii ◽  
P. V. Dorovatovsky ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Molecular Electronic ◽  
Spectroscopic Characteristics

Supramolecular structures of N 4-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines

2003 ◽  
Vol 59 (2) ◽  
pp. 263-276 ◽  
Author(s):  
Manuel Melguizo ◽  
Antonio Quesada ◽  
John N. Low ◽  
Christopher Glidewell
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Electronic Structures ◽  
Supramolecular Structure ◽  
Supramolecular Structures ◽  
Stacking Interactions ◽  
Molecular Electronic ◽  
Π Stacking

The molecular and supramolecular structures of eight N 4-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines are discussed, along with one analogue containing no nitroso substituent. The nitroso derivatives all exhibit polarized molecular-electronic structures leading to extensive charge-assisted hydrogen bonding between the molecules. The intermolecular interactions include hard hydrogen bonds of N—H...O and N—H...N types, together with O—H...O and O—H...N types in the monohydrate of 2-amino-6-benzyloxy-4-piperidino-5-nitrosopyrimidine, soft hydrogen bonds of C—H...O, C—H...π(arene) and N—H...π(arene) types and aromatic π...π stacking interactions. The predominant supramolecular structure types take the form of chains and sheets, but no two of the structures determined here exhibit the same combination of hydrogen-bond types.

scholarly journals Basis Set Dependency of Molecular Electronic Structures

1986 ◽  
Vol 59 (9) ◽  
pp. 2729-2733 ◽  
Author(s):  
Hiroshi Ichikawa ◽  
Keiichiro Sameshima ◽  
Yukiko Ebisawa
Keyword(s):  
Electronic Structures ◽  
Basis Set ◽  
Molecular Electronic
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