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Total Number of Papers: 59
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| Abbreviation |
: HOMA |
| Long Form |
: harmonic oscillator model of aromaticity |
|
| No. |
Year |
Title |
Co-occurring Abbreviation |
| 1 |
2020 |
Factors Governing the Chemical Stability and NMR Parameters of Uracil Tautomers and Its 5-Halogen Derivatives. |
DFT, NICS, PCM, SMD |
| 2 |
2020 |
Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs. |
ef, MCI, NICS |
| 3 |
2020 |
Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity. |
NICS |
| 4 |
2020 |
Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs. |
cSAR, EML, NBO, QTAIM, SE |
| 5 |
2020 |
Substituent Effect in the First Excited Triplet State of Monosubstituted Benzenes. |
RO |
| 6 |
2020 |
Substituent Effect on Triplet State Aromaticity of Benzene. |
NICS |
| 7 |
2019 |
A DFT Study of the Modulation of the Antiaromatic and Open-Shell Character of Dibenzo[a,f]pentalene by Employing Three Strategies: Additional Benzoannulation, BN/CC Isosterism, and Substitution. |
d,p, FLU |
| 8 |
2019 |
Assessing the Extent of pi-Electron Delocalization in Naphtho-Annelated Fluoranthenes by Means of Topological Ring-Currents. |
BRE, ef, HLPM, MCI, NICS |
| 9 |
2019 |
Investigation of molecular structure and solvent/temperature effect on tautomerism in (E)-4,6-dibromo-3-methoxy-2-[(p-tolylimino)methyl]phenol, a new thermochromic Schiff base, by using XRD, FT-IR, UV-vis, NMR and DFT methods. |
--- |
| 10 |
2019 |
Three Queries about the HOMA Index. |
GAI |
| 11 |
2018 |
Aromaticity of benzene derivatives: an exploration of the Cambridge Structural Database. |
CSD |
| 12 |
2018 |
Metal-Stabilized Quinoidal Dibenzo[ g, p]chrysene-Fused Bis-dicarbacorrole System. |
bis-Pd, EPR, NICS, PAH |
| 13 |
2018 |
Supramolecular structures of rhenium(I) complexes mediated by ligand planarity via the interplay of substituents. |
FP |
| 14 |
2017 |
Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons. |
ef, NICS, SCI, TRE |
| 15 |
2017 |
Aromaticity of peri- and para-Substituted Naphthalene-1-carbaldehyde. Comparison with 1-Nitronaphthalene. |
--- |
| 16 |
2017 |
Evidence for a [17] pi-Electronic Full-Fledged Non-innocent Gallium(III)-Corrole Radical. |
AICD, ESR, NICS |
| 17 |
2017 |
Metal-Ligand Cooperative Reactivity in the (Pseudo)-Dearomatized PNx(P) Systems: The Influence of the Zwitterionic Form in Dearomatized Pincer Complexes. |
NBO |
| 18 |
2017 |
Unlocking the electronic genome of halogenobenzenes. |
DFT |
| 19 |
2016 |
A DFT study on dihydropyrazine annulated linear polyacenes: aromaticity, stability and HOMO-LUMO energy modulation. |
Edh, LPAs, NICS |
| 20 |
2016 |
Toward Molecular Magnets of Organic Origin via Anion-pi Interaction Involving m-Aminyl Diradical: A Theoretical Study. |
NICS, ZFS |
| 21 |
2016 |
Twisted Polycyclic Aromatic Systems Prepared by Annulation of Bis(arylethynyl)arenes with Biphenylboronic Acids. |
NP, PAHs |
| 22 |
2015 |
Aromatic Gain in a Supramolecular Polymer. |
NICS |
| 23 |
2015 |
Borazine: spin blocker or not? |
DFT, IN, LUMO, NICS, SOMOs, TTF |
| 24 |
2015 |
Local aromaticity in naphtho-annelated fluoranthenes: can the five-membered rings be more aromatic than the six-membered rings? |
BRE, ef, MCI, NICS |
| 25 |
2015 |
Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT. |
AIM, ESIPT |
| 26 |
2015 |
Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method. |
DFT, DOSs, NBO, NCA |
| 27 |
2014 |
Effect of benzo-annelation on local aromaticity in heterocyclic conjugated compounds. |
ef, MCI, NICS, pef |
| 28 |
2014 |
Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations. |
DFT |
| 29 |
2014 |
Substituent effects in trans-p,p'-disubstituted azobenzenes: X-ray structures at 100 K and DFT-calculated structures. |
DFT |
| 30 |
2014 |
Substituents and environment influences on aromaticity of peri- and para-substituted naphthalenes. |
--- |
| 31 |
2013 |
A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives. |
ASE, MRE, RC, TRE |
| 32 |
2013 |
Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione. |
DFT |
| 33 |
2012 |
1-[(1-ethoxypropylidene)amino]-2-ethyl-4-(4-hydroxybenzyl)imidazol-5(4H)-one. |
--- |
| 34 |
2012 |
3,5-diphenyl-1,2,4-triazin-6(1H)-one: synthesis, and X-ray and DFT-calculated structures. |
DFT |
| 35 |
2012 |
Comparative study of aromaticity in tetraoxa[8]circulenes. |
ef, MCI, NICS, pef |
| 36 |
2012 |
Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives. |
AIM, d,p, NICS |
| 37 |
2012 |
Local aromaticity of the five-membered rings in acenaphthylene derivatives. |
BRE, ef, MCI, NICS |
| 38 |
2012 |
X-ray and DFT-calculated structures of a vanadyl Schiff base complex: (methanol-kappaO)[2-methoxy-6-({2-[(2-oxido-3-methoxybenzylidene)amino]benzyl}iminomethyl)phenolato-kappa4O1,N,N,O1']oxidovanadium(IV) monohydrate. |
DFT |
| 39 |
2011 |
Dehydrotropylium-Co2(CO)6 ion: generation, reactivity and evaluation of cation stability. |
--- |
| 40 |
2011 |
Density functional theoretical investigation of the aromatic nature of BN substituted benzene and four ring polyaromatic hydrocarbons. |
FLU, NICS, PDI |
| 41 |
2011 |
Neutral radical and singlet biradical forms of meso-free, -keto, and -diketo hexaphyrins(1.1.1.1.1.1): effects on aromaticity and photophysical properties. |
AICD, ex, NICS, TPA |
| 42 |
2010 |
A DFT study on the magnetostructural property of ferromagnetic heteroverdazyl diradicals with phenylene coupler. |
NICS |
| 43 |
2010 |
Hexacoordinate bonding and aromaticity in silicon phthalocyanine. |
AIM, BO, DFT, DI, ELF, LOL, NICS, RCP |
| 44 |
2009 |
Aromaticity of neutral and doubly charged polyacenes. |
BRE, HOMO |
| 45 |
2008 |
A post-SCF complete basis set study on the recognition patterns of uracil and cytosine by aromatic and pi-aromatic stacking interactions with amino acid residues. |
ARG, His, NICS, Phe, Trp, Tyr |
| 46 |
2008 |
Interplay of pi-electron delocalization and strain in [n](2,7)pyrenophanes. |
NICS |
| 47 |
2008 |
Investigation of induced currents in cyclic forms of ortho-acylphenols and lithium analogues: does the lithium cation contribute to aromatic pi-electron delocalisation? |
--- |
| 48 |
2008 |
Unambiguous identification of Mobius aromaticity for meso-aryl-substituted [28]hexaphyrins(1.1.1.1.1.1). |
--- |
| 49 |
2007 |
Kekule structure count in corazulenic fullerenes. |
--- |
| 50 |
2007 |
Long-distance structural consequences of H-bonding. How H-bonding affects aromaticity of the ring in variously substituted aniline/anilinium/anilide complexes with bases and acids. |
--- |
| 51 |
2007 |
Theoretical studies on graphyne substructures: geometry, aromaticity, and electronic properties of the multiply fused dehydrobenzo[12]annulenes. |
NICS |
| 52 |
2006 |
22pi smaragdyrin molecular conjugates with aromatic phenylacetylenes and ferrocenes: Syntheses, electrochemical, and photonic properties. |
MESP, TPA |
| 53 |
2005 |
Aromaticity analysis of lithium cation/pi complexes of aromatic systems. |
FLU, NICS, PDI |
| 54 |
2005 |
Corannulene and corazulene tiling of nanostructures. |
--- |
| 55 |
2005 |
Local aromaticities in large polyacene molecules. |
BREs, NICS |
| 56 |
2004 |
Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity. |
NICS, PDI |
| 57 |
2003 |
The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons. |
DI, NICS |
| 58 |
2002 |
Dications of fluorenylidenes. Relationship between electrochemical oxidation potentials and antiaromaticity in diphenyl-substituted fluorenyl cations. |
NICS |
| 59 |
2002 |
Extent of cyclic pi-electron delocalization modification in exocyclically substituted fulvenes. |
ASE, NICS |
|
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