Ionization energies, electron affinities, and absorption spectrum of fullerene C60 calculated with the semiempirical HAM/3 and CNDO/S methods

Abstract An ionic, i. e. essentially electrostatic, approximation to donor-acceptor bonding between neutral species, ion-molecule interactions and corresponding solvation effects is forwarded. Drago's E-C equation for donor-acceptor reactions and the elimination of solvation procedure (ESP), presented by Drago et al., can consistently by incorporated in the general scheme. The theory yields further correct values for bulk ion-solvation enthalpies of cations H+,Li+,Na+,K+,Rb+ in water with the aid of ionization energies and electron affinities only. The formulae deduced for these types of chemical bonding represent the equivalent of the electronegativity-based theory for the description of ordinary chemical bonding between atoms, introduced earlier.

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Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides

Structural Chemistry ◽

10.1007/s11224-019-01401-1 ◽

2019 ◽

Vol 31 (1) ◽

pp. 411-421

Author(s):

Masoumeh Ghahremani ◽

Hamed Bahrami ◽

Hamed Douroudgari ◽

Morteza Vahedpour

Keyword(s):

Theoretical Prediction ◽

Gas Phase ◽

Electron Affinities ◽

Ionization Energies ◽

Gas Phase Basicities

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OPTICAL SPECTROSCOPY AND NONLINEAR TRANSMITTANCE STUDY OF FULLERENE C60 IN MIXTURES WITH 2-CYCLOOCTYLAMINO-5-NITROPYRIDINE (COANP)

Journal of Nonlinear Optical Physics & Materials ◽

10.1142/s0218863504001797 ◽

2004 ◽

Vol 13 (01) ◽

pp. 113-127 ◽

Cited By ~ 1

Author(s):

SERGEY S. SARKISOV ◽

ELENA I. RADOVANOVA ◽

BURL H. PETERSON ◽

ALEX LEYDERMAN ◽

MICHAEL CURLEY ◽

...

Keyword(s):

Optical Properties ◽

Absorption Spectrum ◽

Optical Absorption ◽

Infrared Absorption ◽

Chemical Bonding ◽

Infrared Absorption Spectrum ◽

Visible Region ◽

Fullerene C60 ◽

Amino Group

Characterization of the infrared absorption spectrum of the solutions of fullerene C 60 with 2-cyclooctylamino-5-nitropyridine additive has been performed with the focus on possible bonding with the amino-group of the additive. No occurrence of such bonding was found at normal conditions. Also no change of optical absorption in visible region and optical limiting of fullerene due to chemical bonding with the additive was detected. The resulting optical properties of the mixture were simply a sum of the properties of the components for a molar proportion of the additive to fullerene approaching 200:1.

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L. C. B. O.: An Easy Method to Predict Valence Ionization Energies. Application to Substituted Benzenes

Zeitschrift für Naturforschung A ◽

10.1515/zna-1981-1214 ◽

1981 ◽

Vol 36 (12) ◽

pp. 1344-1351 ◽

Cited By ~ 12

Author(s):

Alberto Modelli ◽

Giuseppe Distefano

Keyword(s):

Conformational Analysis ◽

Ionization Energy ◽

Internal Standard ◽

Electron Affinities ◽

Easy Method ◽

Simple Method ◽

Substituted Benzenes ◽

Ionization Energies ◽

Monosubstituted Benzenes ◽

Coulomb Integrals

AbstractThe linear combination bond orbitals (L.C.B.0.) MO treatment has been used to reproduce the π ionization energies of several ortho-, meta-and para-disubstituted benzenes. The Coulomb integral of the substituent π orbitals and their resonance integrals with the ring π orbitals have been obtained from the spectra of the corresponding monosubstituted benzenes, using the same procedure for all the compounds under examination. The ring Coulomb integrals have been chosen taking, as an internal standard, the experimental ionization energy value of the π[a2) orbital, non interacting by symmetry in the monosubstituted and in the para-disubstituted compounds. An application of this simple method to conformational analysis and to electron affinities is also shown.

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