Quantum Chemical Investigations on the Structure, Bonding Orbitals, Frontier Molecular Orbitals and Reactivity Properties of Diphenylguanidine ? Vulcanizing Accelerator

<p>The aim of the research was to study the basic descriptors of frontier molecular orbitals of 3- aryl (aralkyl) xanthine using semi-empirical quantum- chemical methods and substantiate their impact on the manifestation of anti-radical activity.</p><p>Comparison of received data and calculated descriptors values revealed linear dependence of anti-radical activity on the highest occupied and lowest unoccupied molecular orbitals energy values.</p>

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Spectroscopic (FT-IR, FT-Raman, and UV–visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.043 ◽

2014 ◽

Vol 133 ◽

pp. 626-638 ◽

Cited By ~ 9

Author(s):

Vikas K. Shukla ◽

Ebtehal S. Al-Abdullah ◽

Ali A. El-Emam ◽

Alok K. Sachan ◽

Shilendra K. Pathak ◽

...

Keyword(s):

Thermodynamic Properties ◽

Quantum Chemical ◽

Molecular Geometry ◽

Molecular Orbitals ◽

Frontier Molecular Orbitals ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Uv Visible ◽

Ft Raman

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Analyses of Quantum Chemical Parameters, Fukui Functions, Magnetic Susceptibility, Hyperpolarizability, Frontier Molecular Orbitals, NBO, Vibrational and NMR Studies of 1(4-Aminophenyl) Ethanone

International Journal of Science and Research (IJSR) ◽

10.21275/art20163750 ◽

2017 ◽

Vol 6 (1) ◽

pp. 155-172

Keyword(s):

Magnetic Susceptibility ◽

Quantum Chemical ◽

Molecular Orbitals ◽

Frontier Molecular Orbitals ◽

Chemical Parameters ◽

Nmr Studies ◽

Fukui Functions ◽

Quantum Chemical Parameters

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Frontier molecular orbitals of heptalentropones, heptalendiones and their hydroxy and methoxy derivatives. An INDO/S study

Journal de Chimie Physique ◽

10.1051/jcp/1987840773 ◽

1987 ◽

Vol 84 ◽

pp. 773-777

Author(s):

Giuseppe Buemi ◽

Felice Zuccarello

Keyword(s):

Molecular Orbitals ◽

Frontier Molecular Orbitals

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Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

Russian Journal of Bioorganic Chemistry ◽

10.1134/s1068162020060175 ◽

2020 ◽

Vol 46 (6) ◽

pp. 1278-1284

Author(s):

R. A. Litvinov ◽

R. A. Drokin ◽

D. D. Shamshina ◽

M. Yu. Kalenova ◽

L. E. Usmianova ◽

...

Keyword(s):

Molecular Orbitals ◽

Frontier Molecular Orbitals

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Tables of quantum chemical data. V. Molecular orbitals of peri-condensed tricyclic hydrocarbons

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19653529 ◽

1965 ◽

Vol 30 (10) ◽

pp. 3529-3536 ◽

Cited By ~ 20

Author(s):

R. Zahradník ◽

J. Michl

Keyword(s):

Quantum Chemical ◽

Molecular Orbitals ◽

Chemical Data ◽

Quantum Chemical Data

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Tables of quantum chemical data. III. Molecular orbitals of some fluoranthene-like hydrocarbons, cyclopentadienyl, and some of its benzo and naphtho derivatives

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19643184 ◽

1964 ◽

Vol 29 (12) ◽

pp. 3184-3210

Author(s):

R. Zahradník ◽

J. Michl ◽

J. Koutecký

Keyword(s):

Quantum Chemical ◽

Molecular Orbitals ◽

Chemical Data ◽

Quantum Chemical Data

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Effects of Nucleobase Metalation on Frontier Molecular Orbitals: Potential Implications for π-Stacking Interactions with Tryptophan

Inorganic Chemistry ◽

10.1021/ic801004a ◽

2008 ◽

Vol 47 (22) ◽

pp. 10425-10431 ◽

Cited By ~ 28

Author(s):

Atilio I. Anzellotti ◽

Craig A. Bayse ◽

Nicholas P. Farrell

Keyword(s):

Molecular Orbitals ◽

Frontier Molecular Orbitals ◽

Stacking Interactions ◽

Π Stacking

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