Recommendations for the Evaluation of Aromatic Stabilization Energies

2002 ◽  
Vol 4 (17) ◽  
pp. 2873-2876 ◽  
Author(s):  
Paul von Ragué Schleyer ◽  
Frank Pühlhofer
Keyword(s):  
Stabilization Energies ◽  
Aromatic Stabilization

CC/B–N substitution in five membered heterocycles. A computational analysis

2017 ◽  
Vol 41 (9) ◽  
pp. 3619-3633 ◽  
Author(s):  
Vaibhav A. Dixit ◽  
William R. F. Goundry ◽  
Simone Tomasi
Keyword(s):  
Computational Analysis ◽  
Stabilization Energy ◽  
Stabilization Energies ◽  
Neutral Conditions ◽  
Aromatic Stabilization

Novel five-membered azaboroles are aromatic, stable under neutral conditions, isomer stabilization energy is explained using σ-bond and aromatic stabilization energies.

Effects of aromatic stabilization energies of aryl rings of symmetrical diarylethenes

Tetrahedron ◽  
2017 ◽  
Vol 73 (45) ◽  
pp. 6479-6485 ◽  
Author(s):  
Huitao Xu ◽  
Shasha Wei ◽  
Congbin Fan ◽  
Gang Liu ◽  
Shouzhi Pu
Keyword(s):  
Stabilization Energies ◽  
Aromatic Stabilization

scholarly journals Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria

2015 ◽  
Vol 2015 ◽  
pp. 1-11
Author(s):  
Maria ◽  
Khurshid Ayub
Keyword(s):  
Chemical Shifts ◽  
Reference Models ◽  
H Nmr ◽  
Quantitative Estimates ◽  
Shift Analysis ◽  
Structural Criterion ◽  
Stabilization Energies ◽  
Suitable Reference ◽  
Chemical Shift Analysis ◽  
Aromatic Stabilization

Aromaticities of five membered heterocycles, containing up to three heteroatoms, are quantified through the dimethyldihydropyrene (DHP) probe. Bond fixation caused by the fusion of heterocycles to the dimethyldihydropyrene nucleus (DHPN) was measured by changes in the1H NMR chemical shifts (magnetic) and bond lengths alterations (structural criterion). Chemical shifts of dihydropyrenes were calculated at GIAO HF/6-31G(d)//B3LYP/6-31+G(d). For1H NMR chemical shift analysis, two nonaromatic reference models are studied. Among the studied heterocycles, pyrazole and triazole are about 80–85% aromatic relative to benzene, through both magnetic and geometric criteria. Thiazole and oxazoles are found least aromatic where quantitative estimates of aromaticities are about 34–42%, relative to benzene. These quantitative estimates of aromaticities of five membered heterocycles are also comparable to those from aromatic stabilization energies. The quantification of aromaticity through energetic, magnetic, and structural criteria can deliver the similar inferences provided that suitable reference systems are chosen.

Effects of Aromatic Stabilization Energies on Photochromism of New Asymmetrical Azaindole-Containing Diarylethenes

2015 ◽  
Vol 33 (7) ◽  
pp. 785-791 ◽  
Author(s):  
Zhiyuan Sun ◽  
Congcong Zhang ◽  
Hui Li ◽  
Congbin Fan ◽  
Gang Liu ◽  
...  
Keyword(s):  
Stabilization Energies ◽  
Aromatic Stabilization

QSPR CALCULATION OF AROMATICITY IN SOME FIVE-MEMBERED HETEROAROMATIC COMPOUNDS

2004 ◽  
Vol 03 (02) ◽  
pp. 145-153 ◽  
Author(s):  
PABLO R. DUCHOWICZ ◽  
EDUARDO A. CASTRO
Keyword(s):  
Experimental Data ◽  
Magnetic Susceptibility ◽  
Molecular Descriptors ◽  
Chemical Shifts ◽  
Regression Equations ◽  
Linear Quadratic ◽  
Multilinear Regression ◽  
Heteroaromatic Compounds ◽  
Stabilization Energies ◽  
Aromatic Stabilization

Aromatic stabilization energies (ASE) for a set of 29 five-membered heteroaromatic compounds are calculated using molecular descriptors such as magnetic susceptibility exaltation (Λ), nucleus-independent chemical shifts (NICS), and electrotopological indices (EI) via linear, quadratic and cubic fitting polynomials. Theoretical estimations compare fairly well with experimental data when three variables multilinear regression equations are employed.

CNDO/2 study of interaction of 1-methyl-1,4-dihydronicotinamide and acetaldehyde

1981 ◽  
Vol 46 (3) ◽  
pp. 740-747 ◽  
Author(s):  
Jiří Krechl ◽  
Josef Kuthan
Keyword(s):  
Electron Distributions ◽  
Stabilization Energies ◽  
Energy Relations ◽  
Favourable Situation

The CNDO/2 method has been used for evaluation of energy relations between some configurations of 1-methyl-1,4-dihydronicotinamide (I) - acetaldehyde (II) supermolecule. Stabilization energies have been estimated for formation of the configuration type A,B and C, the energetically most favourable situation corresponding to the formulas IIIa and IIIb. Characters of some MO's and CNDO/2 and INDO electron distributions are discussed with respect to biochemical aspects of the interaction of NADH and acetaldehyde.

On basis set superposition error corrected stabilization energies for large n-body clusters

2011 ◽  
Vol 135 (13) ◽  
pp. 134118 ◽  
Author(s):  
Katarzyna Walczak ◽  
Joachim Friedrich ◽  
Michael Dolg
Keyword(s):  
Basis Set ◽  
Basis Set Superposition Error ◽  
Large N ◽  
Stabilization Energies
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