Exploring the correlation between the π-electron delocalization and intramolecular hydrogen bond in malonaldehyde derivatives; a quantum chemical study

2014 ◽  
Vol 25 (5) ◽  
pp. 1415-1422 ◽  
Author(s):  
Alireza Nowroozi ◽  
Ebrahim Nakhaei ◽  
Ehsan Masumian
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Electron Delocalization ◽  
Intramolecular Hydrogen

OH⋯S intramolecular hydrogen bond in thiomalonaldehyde derivatives; a quantum chemical study

2011 ◽  
Vol 963 (2-3) ◽  
pp. 517-524 ◽  
Author(s):  
A. Nowroozi ◽  
H. Roohi ◽  
H. Hajiabadi ◽  
H. Raissi ◽  
E. Khalilinia ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intramolecular Hydrogen

NH···S and SH···N intramolecular hydrogen bond in β-thioaminoacrolein: A quantum chemical study

2010 ◽  
Vol 111 (12) ◽  
pp. 3008-3016 ◽  
Author(s):  
A. Nowroozi ◽  
H. Roohi ◽  
M. Poorsargol ◽  
P. Mohammadzadeh Jahani ◽  
H. Hajiabadi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intramolecular Hydrogen

The effect of intramolecular hydrogen bond on the N-glycosidic bond strength in 3-methyl-2′-deoxyadenosine: a quantum chemical study

2014 ◽  
Vol 26 (2) ◽  
pp. 411-419 ◽  
Author(s):  
H. S. Delarami ◽  
A. Ebrahimi ◽  
S. Bazzi ◽  
S. M. Habibi Khorassani
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Glycosidic Bond ◽  
Intramolecular Hydrogen

Propagator quantum chemical study of S-cis-(Z)-2-(2-formylethenyl)pyrrole: electronic structure and aspects of intramolecular hydrogen bond manifestation in ionization spectra

2017 ◽  
Vol 66 (12) ◽  
pp. 2241-2247
Author(s):  
B. Trofimov ◽  
A. M. Belogolova ◽  
D. Yu. Soshnikov ◽  
T. E. Moskovskaya ◽  
N. M. Vitkovskaya ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electronic Structure ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intramolecular Hydrogen

scholarly journals Complexation of Cu(BF4)2 with 3-hydroxyflavone in acetonitrile: quantum chemical calculation

2018 ◽  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Phenyl Ring ◽  
Fluorine Atom ◽  
Quantum Chemical Study ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Intramolecular Hydrogen

In the article the results of the quantum chemical study of copper (II) solvato-complexes with acetonitrile (AN), tetrafluoroborate anion (BF4–) and 3-hydroxyflavone (flv) of the composition [Cu(AN)6]2+, [Cu(BF4)(AN)5]+, [Cu(flv)(AN)5]2+, [Cu(flv)(BF4)(AN)4]+ are presented. Calculations were done using density function theory (DFT) on the M06-2X/6-311++G(d,p) level of theory. Obtained results were interpreted in terms of complexes geometry and topology of electron density distribution using non-covalent interactions (NCI) approach. It was shown that flv molecule is a monodentate ligand in copper (II) complexes and coordinates central atom via carbonyl oxygen. Intramolecular hydrogen bond that exists in an isolated flv molecule was found to be broken upon [Cu(flv)(AN)5]2+ complex formation. In [Cu(flv)(AN)5]2+ complex, a significant rotation of phenyl ring over the planar chromone fragment was spotted as a consequence of intramolecular hydrogen bond breaking. Upon inclusion of BF4– anion to the first solvation shell of Cu2+, an intracomplex hydrogen bond was formed between hydrogen atom of hydroxyl group of flv molecule and the closest fluorine atom of BF4– anion. NCI analysis had shown that a hydrogen bond between hydrogen atom of hydroxyl group of flv molecule and the closest fluorine atom of BF4– anion is significantly stronger than intramolecular hydrogen bond in an isolated flv molecule. In addition, flexible phenyl ring of flv molecule in [Cu(flv)(BF4)(AN)4]+ complex was found to be internally stabilized by the weak van der Waals attraction between oxygen atoms of chromone ring and phenyl hydrogens. These evidences led to a conclusion that [Cu(flv)(BF4)(AN)4]+ complex is more stable, comparing to the in [Cu(flv)(AN)5]2+ complex.

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